N-(3-amino-4-methylphenyl)-3-methoxybenzamide

• ChemBase ID: 45434
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C15H16N2O2/c1-10-6-7-12(9-14(10)16)17-15(18)11-4-3-5-13(8-11)19-2/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: KWOGQGLGNVKJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-3-methoxybenzamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-3-methoxybenzamide
• Synonyms: N-(3-Amino-4-methylphenyl)-3-methoxybenzamide

Database IDs

• MDL Number: MFCD09950981
• PubChem SID: 162050197
• PubChem CID: 24711136

CALCULATED PROPERTIES

• Acid pKa: 12.958519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5867827
• LogD (pH = 7.4): 2.5918882
• Log P: 2.5919547
• Molar Refractivity: 77.7963 cm^3
• Polarizability: 28.356445 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