N-(1-cyanobutyl)benzamide

• ChemBase ID: 235303
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C(=O)(NC(C#N)CCC)c1ccccc1
• Canonical SMILES: CCCC(NC(=O)c1ccccc1)C#N
• InChI: InChI=1S/C12H14N2O/c1-2-6-11(9-13)14-12(15)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3,(H,14,15)
• InChIKey: KPOXGNKGFGHQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12792618
• PubChem SID: 164291213
• PubChem CID: 13849688

CALCULATED PROPERTIES

• Acid pKa: 14.572725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1193495
• LogD (pH = 7.4): 2.1193497
• Log P: 2.1193497
• Molar Refractivity: 58.7159 cm^3
• Polarizability: 22.207212 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%