N-(4-butylphenyl)acetamide

• ChemBase ID: 87045
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N(c1ccc(cc1)CCCC)C(=O)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C12H17NO/c1-3-4-5-11-6-8-12(9-7-11)13-10(2)14/h6-9H,3-5H2,1-2H3,(H,13,14)
• InChIKey: GDQKURDANTWHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)acetamide
• IUPAC Traditional name: 4-butylacetanilide
• Synonyms: N1-(4-butylphenyl)acetamide

Database IDs

• CAS Number: 3663-20-5
• MDL Number: MFCD00277211
• PubChem SID: 162074161
• PubChem CID: 77227

CALCULATED PROPERTIES

• Acid pKa: 14.709937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0580835
• LogD (pH = 7.4): 3.0580835
• Log P: 3.0580835
• Molar Refractivity: 59.7652 cm^3
• Polarizability: 22.504503 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%