N-(4-propylphenyl)acetamide

• ChemBase ID: 74246
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N(c1ccc(cc1)CCC)C(=O)C
• Canonical SMILES: CCCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H15NO/c1-3-4-10-5-7-11(8-6-10)12-9(2)13/h5-8H,3-4H2,1-2H3,(H,12,13)
• InChIKey: HQQXWLXWAUYDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-propylphenyl)acetamide
• IUPAC Traditional name: acetamide, N-(4-propylphenyl)-
• Synonyms: 4'-Propylacetanilide

Database IDs

• MDL Number: MFCD00275765
• PubChem SID: 162039165
• PubChem CID: 2737220

CALCULATED PROPERTIES

• Acid pKa: 14.711041
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.613515
• LogD (pH = 7.4): 2.613515
• Log P: 2.613515
• Molar Refractivity: 55.1642 cm^3
• Polarizability: 20.65951 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Irritant