ChemFOnt: Showing chemical card for Diethylenetriamine (CFc000012608)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:44 UTC

Chemfont ID

CFc000012608

Molecule Identification

Common Name

Diethylenetriamine

Definition

Constituent of ion-exchange resins for use in food processing, e.g. in the production of grapefruit juice Diethylenetriamine (DETA) is a colourless hygroscopic liquid, soluble in water and hydrocarbons. Diethylenetriamine is an analogue of diethylene glycol. It has similar chemical behavior as ethylene diamine and has similar uses. It is a weak base and its aqueous solution is alkaline. It is used in oil industry, as a solvent for sulfur and extraction of acid gas

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dien	ChEBI
(Aminoethyl)ethanediamine	HMDB
1,4,7-Triazaheptane	HMDB
1,5-Diamino-3-azapentane	HMDB
2, 2'-Diaminodiethylamine	HMDB
2,2'-Diamino-diethylamine	HMDB
2,2'-Diaminodiethylamine	HMDB
2,2'-Iminobis(ethanamine)	HMDB
2,2'-Iminobis-ethylamine	HMDB
2,2'-Iminobisethylamine	HMDB
2,2'-Iminodi(ethylamine)	HMDB
2,2'-Iminodiethylamine	HMDB
2,2-Iminodiethylamine	HMDB
2-(2-Aminoethylamino)ethylamine	HMDB
3-Aza-1,5-diaminopentane	HMDB
3-Aza-1,5-pentanediamine	HMDB
3-Azapentane-1,5-diamine	HMDB
Aminoethylethandiamine	HMDB
Ancamine deta	HMDB
Barsamide 115	HMDB
beta ,beta '-Diaminodiethylamine	HMDB
Bis(2-amino-ethyl)-amine	HMDB
Bis(2-aminoethyl)amine	HMDB
Bis(beta-aminoethyl)amine	HMDB
Bis[beta -aminoethyl]amine	HMDB
CHS-p 1	HMDB
DETA	HMDB
Di(2-aminoethyl)amine	HMDB
Diethylene triamine	HMDB
Diethylenetriamine adduct	HMDB
Epicure t	HMDB
Imino-bis-ethylamine	HMDB
N,N-Bis(2-aminoethyl)amine	HMDB
N-(2-Aminoethyl)-1,2-ethanediamine	HMDB
N-(2-Aminoethyl)-1,2-ethanediamine, 9ci	HMDB
N-(2-Aminoethyl)-ethylenediamine	HMDB
N-(2-Aminoethyl)ethane-1,2-diamine	HMDB
N-(2-Aminoethyl)ethylenediamine	HMDB
N1-(2-Aminoethyl)-1,2-ethanediamine	HMDB
Texacure ea-20	HMDB
Diethylenetriamine hydrochloride	HMDB
Diethylenetriamine diacetate	HMDB
Diethylenetriamine trihydrofluoride	HMDB
Diethylenetriamine monohydrochloride	HMDB

Chemical Formula

C₄H₁₃N₃

Average Molecular Weight

103.1661

Monoisotopic Molecular Weight

103.110947431

IUPAC Name

bis(2-aminoethyl)amine

Traditional Name

diethylenetriamine

CAS Registry Number

111-40-0

SMILES

NCCNCCN

InChI Identifier

InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

InChI Key

RPNUMPOLZDHAAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triamine (CHEBI:30629 )
polyazaalkane (CHEBI:30629 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031413)
Cytoplasm (HMDB: HMDB0031413)

Source

Endogenous

Endogenous (HMDB: HMDB0031413)

Exogenous

Food

Food (HMDB: HMDB0031413)

Exogenous (HMDB: HMDB0031413)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0031413)

Manufacturing industry

Laboratory chemical

Laboratory chemical (HMDB: HMDB0031413)

Material processing agent

Coloring agent

Fluorescent agent

Diuretic (HMDB: HMDB0031413)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	447 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.8	ChemAxon
logS	0.64	ALOGPS
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.59 m³·mol⁻¹	ChemAxon
Polarizability	12.56 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

External Links

HMDB ID

HMDB0031413

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003489

KNApSAcK ID

Not Available

Chemspider ID

13835401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diethylenetriamine

METLIN ID

Not Available

PubChem Compound

8111

PDB ID

Not Available

ChEBI ID

30629

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Diethylenetriamine (CFc000012608)

MOL for CFc000012608 (Diethylenetriamine)

3D MOL for CFc000012608 (Diethylenetriamine)

3D SDF for CFc000012608 (Diethylenetriamine)

3D-SDF for CFc000012608 (Diethylenetriamine)

PDB for CFc000012608 (Diethylenetriamine)

3D PDB for CFc000012608 (Diethylenetriamine)

SMILES for CFc000012608 (Diethylenetriamine)

INCHI for CFc000012608 (Diethylenetriamine)

Structure for CFc000012608 (Diethylenetriamine)

3D Structure for CFc000012608 (Diethylenetriamine)