N-(5-amino-2-methoxyphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 22849
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(C)(C)C)N
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)11(15)14-9-7-8(13)5-6-10(9)16-4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: LDPFDYRNEMQXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD09048268
• PubChem SID: 160986156
• PubChem CID: 16775836

CALCULATED PROPERTIES

• Acid pKa: 12.228265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9515312
• LogD (pH = 7.4): 2.022898
• Log P: 2.0238955
• Molar Refractivity: 65.787 cm^3
• Polarizability: 24.390121 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false