N-(4-acetyl-3-hydroxy-2-propylphenyl)acetamide

• ChemBase ID: 79553
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N(c1c(c(c(cc1)C(=O)C)O)CCC)C(=O)C
• Canonical SMILES: CCCc1c(ccc(c1O)C(=O)C)NC(=O)C
• InChI: InChI=1S/C13H17NO3/c1-4-5-11-12(14-9(3)16)7-6-10(8(2)15)13(11)17/h6-7,17H,4-5H2,1-3H3,(H,14,16)
• InChIKey: LTLVDDLKVWMGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetyl-3-hydroxy-2-propylphenyl)acetamide
• IUPAC Traditional name: N-(4-acetyl-3-hydroxy-2-propylphenyl)acetamide
• Synonyms: N1-(4-acetyl-3-hydroxy-2-propylphenyl)acetamide

Database IDs

• MDL Number: MFCD00100482
• PubChem SID: 162044316
• PubChem CID: 2775203

CALCULATED PROPERTIES

• Acid pKa: 10.183175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5175881
• LogD (pH = 7.4): 2.5168874
• Log P: 2.5175972
• Molar Refractivity: 67.5479 cm^3
• Polarizability: 25.003988 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true