N-(4-acetylphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 27547
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H17NO2/c1-9(15)10-5-7-11(8-6-10)14-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,16)
• InChIKey: FXAGRBAPRNMVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00584423
• PubChem SID: 160990854
• PubChem CID: 3666334

CALCULATED PROPERTIES

• Acid pKa: 13.391253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.56814
• LogD (pH = 7.4): 2.5681398
• Log P: 2.56814
• Molar Refractivity: 65.0262 cm^3
• Polarizability: 24.463781 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false