N-(4-acetylphenyl)-2-ethylbutanamide

• ChemBase ID: 27551
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)C(CC)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)C(=O)C)CC
• InChI: InChI=1S/C14H19NO2/c1-4-11(5-2)14(17)15-13-8-6-12(7-9-13)10(3)16/h6-9,11H,4-5H2,1-3H3,(H,15,17)
• InChIKey: AXBJBZRINDBYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-ethylbutanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-ethylbutanamide
• Synonyms: N-(4-Acetylphenyl)-2-ethylbutanamide

Database IDs

• MDL Number: MFCD02090929
• PubChem SID: 160990858
• PubChem CID: 882124

CALCULATED PROPERTIES

• Acid pKa: 13.502022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9012632
• LogD (pH = 7.4): 2.9012628
• Log P: 2.9012632
• Molar Refractivity: 69.7272 cm^3
• Polarizability: 26.306093 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false