3-cyano-N-[(4-methylphenyl)methyl]benzamide

• ChemBase ID: 258174
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: C(=O)(NCc1ccc(cc1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C16H14N2O/c1-12-5-7-13(8-6-12)11-18-16(19)15-4-2-3-14(9-15)10-17/h2-9H,11H2,1H3,(H,18,19)
• InChIKey: SYBORSXGOIGTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-[(4-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 3-cyano-N-[(4-methylphenyl)methyl]benzamide
• Synonyms: 3-cyano-N-(4-methylbenzyl)benzamide

Database IDs

• MDL Number: MFCD06386854
• PubChem SID: 164314084
• PubChem CID: 2524048

CALCULATED PROPERTIES

• Acid pKa: 14.439794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1415527
• LogD (pH = 7.4): 3.141553
• Log P: 3.141553
• Molar Refractivity: 75.4085 cm^3
• Polarizability: 28.192247 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%