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

• ChemBase ID: 73514
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N(c1c(cc(cc1)CCCC)C)C(=O)CCl
• Canonical SMILES: CCCCc1ccc(c(c1)C)NC(=O)CCl
• InChI: InChI=1S/C13H18ClNO/c1-3-4-5-11-6-7-12(10(2)8-11)15-13(16)9-14/h6-8H,3-5,9H2,1-2H3,(H,15,16)
• InChIKey: VSVQVHUIXUSISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butyl-2-methylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-butyl-2-methylphenyl)-2-chloroacetamide
• Synonyms: 4-Butyl-N-(2-chloroacetyl)-2-methylaniline

Database IDs

• MDL Number: MFCD00277705
• PubChem SID: 162038433
• PubChem CID: 2735660

CALCULATED PROPERTIES

• Acid pKa: 13.890957
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1088486
• LogD (pH = 7.4): 4.1088486
• Log P: 4.1088486
• Molar Refractivity: 69.5596 cm^3
• Polarizability: 26.076923 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: Irritant