4-amino-N-(3-methoxyphenyl)benzamide

• ChemBase ID: 23422
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(Nc1cc(OC)ccc1)c1ccc(N)cc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C14H14N2O2/c1-18-13-4-2-3-12(9-13)16-14(17)10-5-7-11(15)8-6-10/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: WVEFNAWDWIDKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-amino-N-(3-methoxyphenyl)benzamide
• Synonyms: 4-Amino-N-(3-methoxyphenyl)benzamide

Database IDs

• CAS Number: 897594-57-9
• MDL Number: MFCD03166486
• PubChem SID: 160986729
• PubChem CID: 8566737

CALCULATED PROPERTIES

• Acid pKa: 12.219096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0777154
• LogD (pH = 7.4): 2.0785232
• Log P: 2.0785334
• Molar Refractivity: 72.7551 cm^3
• Polarizability: 26.591179 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