2-cyano-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase ID: 36802
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: Cc1ccc(C(C)NC(=O)CC#N)cc1
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CC#N
• InChI: InChI=1S/C12H14N2O/c1-9-3-5-11(6-4-9)10(2)14-12(15)7-8-13/h3-6,10H,7H2,1-2H3,(H,14,15)
• InChIKey: AUFCYYKJGBQABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[1-(4-methylphenyl)ethyl]acetamide
• Synonyms: 2-Cyano-N-[1-(4-methylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD02177127
• PubChem SID: 161000109
• PubChem CID: 4067972

CALCULATED PROPERTIES

• Acid pKa: 8.996222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7979119
• LogD (pH = 7.4): 1.7884201
• Log P: 1.7980345
• Molar Refractivity: 58.7586 cm^3
• Polarizability: 22.34496 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false