N,N-Diethyltrimethylenediamine (CED0178748)

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:15 UTC

Update Date

2026-08-23 22:58:07 UTC

Accession Number

CHEM009106

Identification

Common Name

N,N-Diethyltrimethylenediamine

Class

Small Molecule

Description

N,N-Diethyltrimethylenediamine is an organic nitrogen compound with the chemical formula C7H18N2 and an average molecular weight of 130.24 g/mol. N,N-Diethyltrimethylenediamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. The compound has been identified in or released from 13 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, cores yokes or armatures, electric hearing aids, and five additional sources. Other recorded sources include drinking water and water supply, specifically drinking water, as well as fencing within the building and construction sector. Additionally, it is found in household cleaning and consumer products, such as bleaching agents. Regarding human contact, the recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N-Diethyltrimethylenediamine	MeSH

Chemical Formula

C₇H₁₈N₂

Average Molecular Mass

130.235 g/mol

Monoisotopic Mass

130.147 g/mol

CAS Registry Number

104-78-9

IUPAC Name

(3-aminopropyl)diethylamine

Traditional Name

(3-aminopropyl)diethylamine

SMILES

CCN(CC)CCCN

InChI Identifier

InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3

InChI Key

QOHMWDJIBGVPIF-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	306 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.17	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Basic)	10.51	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.26 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.3 m³·mol⁻¹	ChemAxon
Polarizability	16.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01q9-1900000000-39c1b39e9d49f2e9bcd1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-4900000000-0987a859dc773914beb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-d8915cbd6ffc880bcbd4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-264c1d648f03c0aed37a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2900000000-419b288aec1e0ec9c0f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-9100000000-9c9dc3ee6a2732fc41d5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
243.0	Log mg/kg	[140:430]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
496	Fencing	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Spermine synthase	Q3SZA5	Bos taurus	Predicted (SEA)	0.155698
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q8BZ09	Mus musculus	Predicted (SEA)	0.155698
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	432.842
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	4.82665
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1436.4
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	2437.93
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	1399.42
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	1042.25
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2586.54
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	2136.88
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1985.86
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	2622.58
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	842.329
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	840.538
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1088.41
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	38.6911
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	4750.2
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	5159.54
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	1082.88
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	4307.55
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	899.003
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	2450.69
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	4096.82
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	5336.33
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	5262.69