3-amino-N-(5-chloro-2-methoxyphenyl)benzamide

• ChemBase ID: 56146
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(c1cc(ccc1)N)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccc(c1)N)Cl
• InChI: InChI=1S/C14H13ClN2O2/c1-19-13-6-5-10(15)8-12(13)17-14(18)9-3-2-4-11(16)7-9/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: IYIKXNDPQYNNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03166492
• PubChem SID: 162060909
• PubChem CID: 18071211

CALCULATED PROPERTIES

• Acid pKa: 10.536848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6815715
• LogD (pH = 7.4): 2.6822643
• Log P: 2.682578
• Molar Refractivity: 77.5599 cm^3
• Polarizability: 28.46546 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