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

• ChemBase ID: 22858
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccc(c1)Cl)N
• InChI: InChI=1S/C14H13ClN2O2/c1-19-13-6-5-11(16)8-12(13)17-14(18)9-3-2-4-10(15)7-9/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: VORXGWQRPHYJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048130
• PubChem SID: 160986165
• PubChem CID: 16775694

CALCULATED PROPERTIES

• Acid pKa: 11.907542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6462574
• LogD (pH = 7.4): 2.682087
• Log P: 2.682578
• Molar Refractivity: 77.5599 cm^3
• Polarizability: 28.470243 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