ContaminantDB: Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:45:07 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM045002

Identification

Common Name

Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉N₅O₂

Average Molecular Mass

385.427 g/mol

Monoisotopic Mass

385.154 g/mol

CAS Registry Number

96662-24-7

IUPAC Name

3-[benzyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile

Traditional Name

3-[benzyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile

SMILES

O=N(=O)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)N(CCC#N)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H19N5O2/c23-15-4-16-26(17-18-5-2-1-3-6-18)21-11-7-19(8-12-21)24-25-20-9-13-22(14-10-20)27(28)29/h1-3,5-14H,4,16-17H2

InChI Key

AJKOAOUQPNLZTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Azobenzene
Phenylbenzamine
Nitrobenzene
Benzylamine
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Azo compound
C-nitro compound
Tertiary amine
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Nitrile
Carbonitrile
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Amine
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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	0.0056 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.92	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.51 m³·mol⁻¹	ChemAxon
Polarizability	41.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6119000000-872d32e5a5599948c317	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9012000000-a288b02e84fdb67d930d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2bd8c5c8faf1d8728946	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0219000000-1a4f548c0324dc96bb66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1029000000-3889e0bc39824a3490b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdj-5943000000-5afcfff184c319bfe61a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

15869329

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]- (CHEM045002)

Structure for CHEM045002: Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]-