P. aeruginosa Metabolome Database: N,N'-dimethyl-p-phenylenediamine (PAMDB120101)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB120101

Identification

Name:

N,N'-dimethyl-p-phenylenediamine

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

N,N-dimethyl-1,4-phenylenediamine
N,N-Dimethyl-1,4-phenylenediamine
N,N-dimethyl-1,4-phenylenediamine
N,N-dimethyl-p-phenylenediamine
N,N-Dimethyl-p-phenylenediamine
p-amino-N,N-dimethylaniline
p-Amino-N,N-dimethylaniline

Chemical Formula:

C₈H₁₂N₂

Average Molecular Weight:

136.196

Monoisotopic Molecular Weight:

136.10005

InChI Key:

BZORFPDSXLZWJF-UHFFFAOYSA-N

InChI:

InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

CAS number:

Not Available

IUPAC Name:

N,N-dimethylbenzene-1,4-diamine

Traditional IUPAC Name:

Not Available

SMILES:

CN(C)C1(C=CC(N)=CC=1)

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Aniline or substituted anilines
Dialkylarylamine
Benzenoid
Monocyclic benzene moiety
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline, diamine (CHEBI:15783)
a small molecule (CPD0-1148)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	136.198 g/mol	PubChem
XLogP3	1.8	PubChem
Hydrogen Bond Donor Count	1	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	1	PubChem
Exact Mass	136.1 g/mol	PubChem
Monoisotopic Mass	136.1 g/mol	PubChem
Topological Polar Surface Area	29.3 A^2	PubChem
Heavy Atom Count	10	PubChem
Formal Charge	0	PubChem
Complexity	93.4	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem
Semi-standard non-polar	1377	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

N,N'-dimethyl-p-phenylenediamine + aniline + NADP+ → 4-dimethylaminophenylazobenzene + NADPH + Hydrogen ion

Pathways:

Spectra

Spectra:

Not Available

References

References:

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEMSPIDER	15468342
CHEBI	15783
PUBCHEM	7472
NCI	1493
LIGAND-CPD	C04203

N,N'-dimethyl-p-phenylenediamine (PAMDB120101)

Structure for N,N'-dimethyl-p-phenylenediamine (PAMDB120101)