AromaDb: A Database of Plant's Aroma Molecules

2-Pentanonitrile Details

: IUPAC Name
5-(dibenzylamino)pentanenitrile
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID22401907
Molecular Weight (mg/mol)278.391
Molecular FormulaC19H22N2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC Name5-(dibenzylamino)pentanenitrile
Canonical SMILESN#CCCCCN(Cc1ccccc1)Cc2ccccc2
PUBCHEM IUPAC INCHIKEYYWUHTEUVGVRCKM-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3.7
CACTVS TPSA27
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.243
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.845518 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Pentanonitrile

Compound Image


2D Structure

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