N-(4-amino-2-methoxyphenyl)-2-methylpropanamide

• ChemBase ID: 45458
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(N)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C11H16N2O2/c1-7(2)11(14)13-9-5-4-8(12)6-10(9)15-3/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: YVMMJJKIFNOYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)-2-methylpropanamide
• Synonyms: N-(4-amino-2-methoxyphenyl)isobutyramide; N-(4-Amino-2-methoxyphenyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD03453721
• PubChem SID: 162050221
• PubChem CID: 892540

CALCULATED PROPERTIES

• Acid pKa: 13.275319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4607071
• LogD (pH = 7.4): 1.4677895
• Log P: 1.4678811
• Molar Refractivity: 61.286 cm^3
• Polarizability: 22.55084 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