N-(4-butylphenyl)-2-cyanoacetamide

• ChemBase ID: 36907
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: CCCCc1ccc(cc1)NC(=O)CC#N
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CC#N
• InChI: InChI=1S/C13H16N2O/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14/h5-8H,2-4,9H2,1H3,(H,15,16)
• InChIKey: TXUGXSLBLAYKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(4-butylphenyl)-2-cyanoacetamide
• Synonyms: N-(4-Butylphenyl)-2-cyanoacetamide; N-(4-Butyl-phenyl)-2-cyano-acetamide

Database IDs

• MDL Number: MFCD01356438
• PubChem SID: 161000214
• PubChem CID: 2377103

CALCULATED PROPERTIES

• Acid pKa: 9.053571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0081396
• LogD (pH = 7.4): 2.9987326
• Log P: 3.008261
• Molar Refractivity: 65.0886 cm^3
• Polarizability: 24.17736 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%