N-(3-acetylphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 27548
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H17NO2/c1-9(15)10-6-5-7-11(8-10)14-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,16)
• InChIKey: CRJNODJQTIHMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Acetylphenyl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD01429152
• PubChem SID: 160990855
• PubChem CID: 3528238

CALCULATED PROPERTIES

• Acid pKa: 13.60787
• 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: 24.463972 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