ContaminantDB: N,N,N',N'-Tetrame ethylenediamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:02:30 UTC

Update Date

2016-11-09 01:13:58 UTC

Accession Number

CHEM009306

Identification

Common Name

N,N,N',N'-Tetrame ethylenediamine

Class

Small Molecule

Description

An ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N,N',n'-tetramethyl-1,2-ethanediamine	ChEBI
TEMED	ChEBI
Tetramethyldiaminoethane	ChEBI
TMEDA	ChEBI
Tmen	ChEBI
Tetramethylethylenediamine	MeSH
N,N,N',n'-tetramethylethylenediamine dihydrochloride	MeSH
TMEDA complex	MeSH
N,N,N',n'-tetramethylethylenediamine hydrochloride	MeSH
N,N,N',n'-tetramethyl-1,2-diaminoethane	MeSH
N,N,N',n'-tetramethylethylenediamine	MeSH

Chemical Formula

C₆H₁₆N₂

Average Molecular Mass

116.208 g/mol

Monoisotopic Mass

116.131 g/mol

CAS Registry Number

110-18-9

IUPAC Name

[2-(dimethylamino)ethyl]dimethylamine

Traditional Name

temed

SMILES

CN(C)CCN(C)C

InChI Identifier

InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3

InChI Key

KWYHDKDOAIKMQN-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
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethylenediamine derivative (CHEBI:32850 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	569 g/L	ALOGPS
logP	0.33	ALOGPS
logP	0.21	ChemAxon
logS	0.69	ALOGPS
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.01 m³·mol⁻¹	ChemAxon
Polarizability	14.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-358d91b0b6b8278e4dba	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-c04f9ef0eaf39d29f321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-a1d3920d731e5fc28168	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-4cece9dcee20e4ffdcf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-16467250b79126d87dfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3900000000-96c48d34ac3df56740f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9100000000-488fbb29c7c441e7dcda	Spectrum