2-[(2-methylphenyl)amino]benzonitrile

• ChemBase ID: 243700
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: N(c1c(C#N)cccc1)c1c(C)cccc1
• Canonical SMILES: N#Cc1ccccc1Nc1ccccc1C
• InChI: InChI=1S/C14H12N2/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9,16H,1H3
• InChIKey: MJSNLJRXHPIPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)amino]benzonitrile
• IUPAC Traditional name: 2-[(2-methylphenyl)amino]benzonitrile
• Synonyms: 2-[(2-methylphenyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11155898
• PubChem SID: 164299610
• PubChem CID: 21434425

CALCULATED PROPERTIES

• Acid pKa: 18.135109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.782689
• LogD (pH = 7.4): 3.782689
• Log P: 3.782689
• Molar Refractivity: 65.307 cm^3
• Polarizability: 24.694242 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.254

Product Information

• Purity: 95%