Urea, [3-(dimethylamino)propyl]- (CED0008017)

Record Information

Version

1.0

Creation Date

2016-05-19 03:44:30 UTC

Update Date

2026-08-23 07:39:57 UTC

SynCED ID

CED0008017

Secondary Accession Numbers

CHEM011770

Identification

Common Name

Urea, [3-(dimethylamino)propyl]-

Class

Small Molecule

Description

Urea, [3-(dimethylamino)propyl]- is an organic compound with the formula C6H15N3O and an average molecular weight of 145.21 g/mol. Urea, [3-(dimethylamino)propyl]- belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. This substance has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₅N₃O

Average Molecular Mass

145.206 g/mol

Monoisotopic Mass

145.122 g/mol

CAS Registry Number

31506-43-1

IUPAC Name

N-[3-(dimethylamino)propyl]carbamimidic acid

Traditional Name

N-[3-(dimethylamino)propyl]carbamimidic acid

SMILES

CN(C)CCCNC(O)=N

InChI Identifier

InChI=1S/C6H15N3O/c1-9(2)5-3-4-8-6(7)10/h3-5H2,1-2H3,(H3,7,8,10)

InChI Key

IIVBUJGYWCCLNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

Alternative Parents

Substituents

Urea
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.95 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-1.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	59.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.86 m³·mol⁻¹	ChemAxon
Polarizability	16.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0udj-2900000000-8a9430f28a56edb9ff68	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-9400000000-903ce0cf85712d0b154e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-9000000000-7a378679e13b7d87c605	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-3900000000-e2eacb76a801edc390fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-5900000000-25c1800b78ce3b9d202d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-2dcf0362899cd7be9721	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
443.0 Log mg/kg [250:790]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	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	Not Available
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	Not Available
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	Not Available
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	Not Available
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	Not Available
CEDs000595	Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.	Marine, shipping & aquaculture	Not Available
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	Not Available
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	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	Not Available
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	Not Available
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	Not Available
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	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.281 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.29 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.297 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 47 E-value 15.1027
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.406 Statistical Significance 0.0661 Supporting Reference Compounds 154 E-value 514.505
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.406 Statistical Significance 0.1808 Supporting Reference Compounds 337 E-value 1407.28
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.297 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 47 E-value 56.7521
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.255 Low confidence Statistical Significance 0.3026 Supporting Reference Compounds 562 E-value 2355.8
Click to view 3D structure	Nitric oxide synthase 1	P29475	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.297 Low confidence Statistical Significance 0.014 Supporting Reference Compounds 65 E-value 109.067
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.29 Low confidence Statistical Significance 5.50e-04 Supporting Reference Compounds 3 E-value 4.28171
Click to view 3D structure	Nitric oxide synthase 1	P29476	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.297 Low confidence Statistical Significance 0.0133 Supporting Reference Compounds 49 E-value 103.851
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.5515 Supporting Reference Compounds 823 E-value 4293.46
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.5815 Supporting Reference Compounds 955 E-value 4527.09
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.25 Low confidence Statistical Significance 0.4217 Supporting Reference Compounds 541 E-value 3282.59
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.269 Low confidence Statistical Significance 0.6515 Supporting Reference Compounds 721 E-value 5072.11
Click to view 3D structure	5'-AMP-activated protein kinase catalytic subunit alpha-1	Q13131	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.269 Low confidence Statistical Significance 0.6036 Supporting Reference Compounds 596 E-value 4699.37
Click to view 3D structure	Methionine--tRNA ligase	A0A3N3ZFK4	Enterococcus faecalis	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.22 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 2 E-value 33.2416
Click to view 3D structure	Methionine--tRNA ligase	P67578	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.22 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 2 E-value 33.2416
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.269 Low confidence Statistical Significance 0.6753 Supporting Reference Compounds 834 E-value 5257.55
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.269 Low confidence Statistical Significance 0.7468 Supporting Reference Compounds 1157 E-value 5813.55
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.333 Statistical Significance 0.0459 Supporting Reference Compounds 35 E-value 357.639
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.255 Low confidence Statistical Significance 0.5438 Supporting Reference Compounds 527 E-value 4233.21
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.269 Low confidence Statistical Significance 0.7923 Supporting Reference Compounds 1130 E-value 6168.31
Click to view 3D structure	E3 ubiquitin-protein ligase TRIM58	Q8NG06	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.21 Low confidence Statistical Significance 0.0111 Supporting Reference Compounds 1 E-value 86.1012