N-[4-(butan-2-yl)phenyl]-2-cyanoacetamide

• ChemBase ID: 231460
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N#CCC(=O)Nc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CC#N)C
• InChI: InChI=1S/C13H16N2O/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)
• InChIKey: DIGDCLRLKVCRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-2-cyanoacetamide
• IUPAC Traditional name: 2-cyano-N-[4-(sec-butyl)phenyl]acetamide
• Synonyms: N-(4-sec-Butyl-phenyl)-2-cyano-acetamide

Database IDs

• MDL Number: MFCD03388382
• PubChem SID: 164287370
• PubChem CID: 3745754

CALCULATED PROPERTIES

• Acid pKa: 9.053501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.85059
• LogD (pH = 7.4): 2.8411815
• Log P: 2.8507113
• Molar Refractivity: 65.0362 cm^3
• Polarizability: 24.176552 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%