2-[4-(aminomethyl)phenyl]benzonitrile

• ChemBase ID: 281690
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: N#Cc1c(c2ccc(cc2)CN)cccc1
• Canonical SMILES: NCc1ccc(cc1)c1ccccc1C#N
• InChI: InChI=1S/C14H12N2/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9,15H2
• InChIKey: LRGAANMQNVMQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(aminomethyl)phenyl]benzonitrile
• Synonyms: 2-[4-(aminomethyl)phenyl]benzonitrile

Database IDs

• MDL Number: MFCD01318464
• PubChem SID: 180667221
• PubChem CID: 1393341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3825256
• LogD (pH = 7.4): 0.58019304
• Log P: 2.6023357
• Molar Refractivity: 65.3892 cm^3
• Polarizability: 26.618994 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%