N-(4-amino-2-methylphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 23055
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(C)(C)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H18N2O/c1-8-7-9(13)5-6-10(8)14-11(15)12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: HBWZMDSVFJVJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2,2-dimethylpropanamide

Database IDs

• CAS Number: 765291-41-6
• MDL Number: MFCD02018046
• PubChem SID: 160986362
• PubChem CID: 960627

CALCULATED PROPERTIES

• Acid pKa: 15.813379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6677723
• LogD (pH = 7.4): 2.6946344
• Log P: 2.694988
• Molar Refractivity: 64.365 cm^3
• Polarizability: 23.63702 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false