1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl- (CED0144236)

Record Information

Version

1.0

Creation Date

2016-05-19 03:32:35 UTC

Update Date

2026-08-20 01:43:34 UTC

SynCED ID

CED0144236

Secondary Accession Numbers

CHEM011081

Identification

Common Name

1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl-

Class

Small Molecule

Description

1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl- is an organic nitrogen compound with the formula C18H41N3 and an average molecular weight of 299.55 g/mol. 1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. In industrial applications, the compound is utilized as a viscosity modifier, as well as a softener and conditioner. This substance has been identified in three recorded sources, including soap dispensers in household cleaning and consumer products, drinking water in drinking water and water supply, and pesticides in agriculture and land management. Recorded routes of exposure for this compound include oral and inhalation.

Contaminant Type

Pesticide

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3-Aminopropyl)-N-dodecylpropane-1,3-diamine	MeSH
Bis(aminopropyl)laurylamine	MeSH

Chemical Formula

C₁₈H₄₁N₃

Average Molecular Mass

299.547 g/mol

Monoisotopic Mass

299.330 g/mol

CAS Registry Number

2372-82-9

IUPAC Name

bis(3-aminopropyl)(dodecyl)amine

Traditional Name

bis(3-aminopropyl)(dodecyl)amine

SMILES

CCCCCCCCCCCCN(CCCN)CCCN

InChI Identifier

InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3

InChI Key

NYNKJVPRTLBJNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00093 g/L	ALOGPS
logP	4.84	ALOGPS
logP	3.6	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	96.3 m³·mol⁻¹	ChemAxon
Polarizability	41.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-1189000000-7aab847c56ebae07b8dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0le9-5592000000-03f3e78d983ae3a5d376	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9300000000-88c77e5ad3480071b622	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-3cc064141bcc66e3be6e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1190000000-3388f9ec0c24dc7a2bea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-9830000000-bf7766f876eac550aa1b	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
268.0 Log mg/kg [150:480]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	PubChem
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	PubChem
CEDs000490		Personal care & cosmetics	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000564	Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000597	Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.32 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 6.00e-04 Supporting Reference Compounds 1 E-value 4.67095
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.35 Statistical Significance 0.0655 Supporting Reference Compounds 332 E-value 509.835
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.286 Low confidence Statistical Significance 0.0389 Supporting Reference Compounds 127 E-value 303.067
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.35 Statistical Significance 0.0313 Supporting Reference Compounds 193 E-value 243.357
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.35 Statistical Significance 0.084 Supporting Reference Compounds 372 E-value 654.167
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.286 Low confidence Statistical Significance 0.0323 Supporting Reference Compounds 197 E-value 251.687
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.282 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 3 E-value 1.86838
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.286 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 15 E-value 15.8812
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.286 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 21 E-value 31.2175
Click to view 3D structure	Sphingosine-1-phosphate transporter SPNS2	Q8IVW8	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.821
Click to view 3D structure	Sphingosine-1-phosphate transporter SPNS2	Q91VM4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.7432
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.35 Statistical Significance 0.063 Supporting Reference Compounds 242 E-value 490.217
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.35 Statistical Significance 0.048 Supporting Reference Compounds 172 E-value 373.754
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.258 Low confidence Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.286 Low confidence Statistical Significance 0.0372 Supporting Reference Compounds 89 E-value 289.833
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.276 Low confidence Statistical Significance 0.0219 Supporting Reference Compounds 83 E-value 170.412
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.27 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 22 E-value 15.0249
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.35 Statistical Significance 0.0513 Supporting Reference Compounds 157 E-value 399.133
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.276 Low confidence Statistical Significance 0.0859 Supporting Reference Compounds 106 E-value 668.491
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.35 Statistical Significance 0.0507 Supporting Reference Compounds 151 E-value 394.462
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.35 Statistical Significance 0.0714 Supporting Reference Compounds 165 E-value 555.921
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.29 Low confidence Statistical Significance 0.161 Supporting Reference Compounds 407 E-value 1253.45
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.1148
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 1 E-value 42.5057