N-(5-amino-2-methoxyphenyl)-3-methylbenzamide

• ChemBase ID: 22815
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccc(c1)C)N
• InChI: InChI=1S/C15H16N2O2/c1-10-4-3-5-11(8-10)15(18)17-13-9-12(16)6-7-14(13)19-2/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: UFBTZVRVNGHWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-3-methylbenzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD09044089
• PubChem SID: 160986122
• PubChem CID: 16771778

CALCULATED PROPERTIES

• Acid pKa: 12.080891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5340087
• LogD (pH = 7.4): 2.5911644
• Log P: 2.5919547
• Molar Refractivity: 77.7963 cm^3
• Polarizability: 28.357092 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