2-(benzylamino)benzonitrile

• ChemBase ID: 255580
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: N#Cc1c(NCc2ccccc2)cccc1
• Canonical SMILES: N#Cc1ccccc1NCc1ccccc1
• InChI: InChI=1S/C14H12N2/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9,16H,11H2
• InChIKey: JNNJQGFCEMZAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)benzonitrile
• IUPAC Traditional name: 2-(benzylamino)benzonitrile
• Synonyms: 2-(benzylamino)benzonitrile

Database IDs

• CAS Number: 5589-62-8
• MDL Number: MFCD00512083
• PubChem SID: 164311490
• PubChem CID: 324787

CALCULATED PROPERTIES

• Acid pKa: 17.247864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0263894
• LogD (pH = 7.4): 3.0265906
• Log P: 3.0265932
• Molar Refractivity: 66.586 cm^3
• Polarizability: 24.77455 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%; 95+%