Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]- (CED0058088)

Record Information

Version

1.0

Creation Date

2016-06-03 12:45:07 UTC

Update Date

2026-08-21 21:22:24 UTC

SynCED ID

CED0058088

Secondary Accession Numbers

CHEM045002

Identification

Common Name

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

Class

Small Molecule

Description

Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]- belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C22H19N5O2 and an average molecular weight of 385.43 g/mol.

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

orange colour ?

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-6119000000-872d32e5a5599948c317	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9012000000-a288b02e84fdb67d930d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-2bd8c5c8faf1d8728946	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0219000000-1a4f548c0324dc96bb66	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1029000000-3889e0bc39824a3490b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdj-5943000000-5afcfff184c319bfe61a	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1915.0 Log mg/kg [1100:3400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 1 E-value 29.2713
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.453 Statistical Significance 0.0093 Supporting Reference Compounds 117 E-value 72.6333
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	Q5XJA0	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.2047
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.453 Statistical Significance 0.012 Supporting Reference Compounds 104 E-value 93.5748
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.263 Low confidence Statistical Significance 0.07 Supporting Reference Compounds 205 E-value 544.789
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.255 Low confidence Statistical Significance 0.1845 Supporting Reference Compounds 472 E-value 1436.32
Click to view 3D structure	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 1 E-value 30.0498
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.258 Low confidence Statistical Significance 0.185 Supporting Reference Compounds 425 E-value 1439.98
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P35575	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 6.00e-04 Supporting Reference Compounds 1 E-value 4.67095
Click to view 3D structure	Folliculin-interacting protein 1	Q8TF40	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 7.70e-04 Supporting Reference Compounds 1 E-value 5.99439
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.268 Low confidence Statistical Significance 0.1396 Supporting Reference Compounds 226 E-value 1086.46
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.268 Low confidence Statistical Significance 0.1398 Supporting Reference Compounds 227 E-value 1088.1
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.292 Low confidence Statistical Significance 0.0438 Supporting Reference Compounds 46 E-value 341.213
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.286 Low confidence Statistical Significance 0.2556 Supporting Reference Compounds 400 E-value 1989.51
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.26 Low confidence Statistical Significance 0.1775 Supporting Reference Compounds 343 E-value 1381.98
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.254 Low confidence Statistical Significance 0.1972 Supporting Reference Compounds 332 E-value 1535.26
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 B	P63146	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.23 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 1 E-value 49.9014
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.269 Low confidence Statistical Significance 0.0487 Supporting Reference Compounds 75 E-value 379.048
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.0763 Supporting Reference Compounds 111 E-value 593.678
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.292 Low confidence Statistical Significance 0.026 Supporting Reference Compounds 34 E-value 202.33
Click to view 3D structure	E3 ubiquitin-protein ligase RNF4	P78317	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0199 Supporting Reference Compounds 1 E-value 154.609
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.241 Low confidence Statistical Significance 0.2743 Supporting Reference Compounds 315 E-value 2135.72
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.255 Low confidence Statistical Significance 0.3451 Supporting Reference Compounds 406 E-value 2686.97
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.269 Low confidence Statistical Significance 0.157 Supporting Reference Compounds 167 E-value 1222.54