N-(1-cyano-1-methylpropyl)benzamide

• ChemBase ID: 277275
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C(=O)(NC(C#N)(CC)C)c1ccccc1
• Canonical SMILES: CCC(NC(=O)c1ccccc1)(C#N)C
• InChI: InChI=1S/C12H14N2O/c1-3-12(2,9-13)14-11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: XQDKNFBSPFTZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-1-methylpropyl)benzamide
• IUPAC Traditional name: N-(1-cyano-1-methylpropyl)benzamide
• Synonyms: N-(1-cyano-1-methylpropyl)benzamide

Database IDs

• MDL Number: MFCD12792873
• PubChem SID: 164333185
• PubChem CID: 569506

CALCULATED PROPERTIES

• Acid pKa: 14.678457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1075468
• LogD (pH = 7.4): 2.1075468
• Log P: 2.1075468
• Molar Refractivity: 58.8282 cm^3
• Polarizability: 22.207186 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%