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

• ChemBase ID: 36808
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: CCc1ccc(C(C)NC(=O)CC#N)cc1
• Canonical SMILES: CCc1ccc(cc1)C(NC(=O)CC#N)C
• InChI: InChI=1S/C13H16N2O/c1-3-11-4-6-12(7-5-11)10(2)15-13(16)8-9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)
• InChIKey: RRGIPXOTKKBHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02177236
• PubChem SID: 161000115
• PubChem CID: 4181715

CALCULATED PROPERTIES

• Acid pKa: 9.066633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2424989
• LogD (pH = 7.4): 2.2344108
• Log P: 2.2426033
• Molar Refractivity: 63.3596 cm^3
• Polarizability: 24.18626 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false