N-(4-butyl-2-methylphenyl)acetamide

• ChemBase ID: 87046
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N(c1ccc(cc1C)CCCC)C(=O)C
• Canonical SMILES: CCCCc1ccc(c(c1)C)NC(=O)C
• InChI: InChI=1S/C13H19NO/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15/h7-9H,4-6H2,1-3H3,(H,14,15)
• InChIKey: ZFVMECVBUGMWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butyl-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-methyl-4-butylacetanilide
• Synonyms: N1-(4-butyl-2-methylphenyl)acetamide

Database IDs

• CAS Number: 143360-00-3
• MDL Number: MFCD00277686
• PubChem SID: 162074162
• PubChem CID: 2747581

CALCULATED PROPERTIES

• Acid pKa: 14.890068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.571505
• LogD (pH = 7.4): 3.5715048
• Log P: 3.571505
• Molar Refractivity: 64.8064 cm^3
• Polarizability: 24.271152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true