N-(3-amino-4-methylphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 272988
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C12H18N2O/c1-8-5-6-9(7-10(8)13)14-11(15)12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: UHNNTGYFUFVUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(3-amino-4-methylphenyl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD09931546
• PubChem SID: 164328898
• PubChem CID: 17607918

CALCULATED PROPERTIES

• Acid pKa: 14.1914625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6850193
• LogD (pH = 7.4): 2.694861
• Log P: 2.694988
• Molar Refractivity: 64.365 cm^3
• Polarizability: 23.637188 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%