3-[(4-methoxyphenyl)amino]benzonitrile

• ChemBase ID: 800304
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(cc(ccc1)Nc1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)Nc1cccc(c1)C#N
• InChI: InChI=1S/C14H12N2O/c1-17-14-7-5-12(6-8-14)16-13-4-2-3-11(9-13)10-15/h2-9,16H,1H3
• InChIKey: YGKSTQAVTJYOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)amino]benzonitrile
• IUPAC Traditional name: 3-[(4-methoxyphenyl)amino]benzonitrile
• Synonyms: 3-(4-Methoxy-phenylamino)-benzonitrile

Database IDs

• CAS Number: 458550-48-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1115904
• LogD (pH = 7.4): 3.1115963
• Log P: 3.1115966
• Molar Refractivity: 66.729 cm^3
• Polarizability: 25.415113 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%