N-(1-cyano-2-methylpropyl)benzamide

• ChemBase ID: 276450
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C(=O)(NC(C#N)C(C)C)c1ccccc1
• Canonical SMILES: CC(C(NC(=O)c1ccccc1)C#N)C
• InChI: InChI=1S/C12H14N2O/c1-9(2)11(8-13)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3,(H,14,15)
• InChIKey: BCPSDCCYHIOIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-2-methylpropyl)benzamide
• IUPAC Traditional name: N-(1-cyano-2-methylpropyl)benzamide
• Synonyms: N-(1-cyano-2-methylpropyl)benzamide

Database IDs

• MDL Number: MFCD19348910
• PubChem SID: 164332360
• PubChem CID: 14308061

CALCULATED PROPERTIES

• Acid pKa: 14.569043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0397537
• LogD (pH = 7.4): 2.0397537
• Log P: 2.039754
• Molar Refractivity: 58.5865 cm^3
• Polarizability: 22.20721 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%