2-[(cyclopentylamino)methyl]benzonitrile hydrochloride

• ChemBase ID: 241366
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: N#Cc1c(CNC2CCCC2)cccc1.Cl
• Canonical SMILES: N#Cc1ccccc1CNC1CCCC1.Cl
• InChI: InChI=1S/C13H16N2.ClH/c14-9-11-5-1-2-6-12(11)10-15-13-7-3-4-8-13;/h1-2,5-6,13,15H,3-4,7-8,10H2;1H
• InChIKey: KTMAAEGVAMVKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopentylamino)methyl]benzonitrile hydrochloride
• IUPAC Traditional name: 2-[(cyclopentylamino)methyl]benzonitrile hydrochloride
• Synonyms: 2-[(cyclopentylamino)methyl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD22421866
• PubChem SID: 164297276
• PubChem CID: 71756773

CALCULATED PROPERTIES

• Polarizability: 24.031193 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2286767
• LogD (pH = 7.4): 1.3278972
• Log P: 2.7423928
• Molar Refractivity: 61.4408 cm^3

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%