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

• ChemBase ID: 23336
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(Nc1ccc(cc1)OC)c1cc(N)ccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C14H14N2O2/c1-18-13-7-5-12(6-8-13)16-14(17)10-3-2-4-11(15)9-10/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: LWJRUDWWISWNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115175-19-4
• MDL Number: MFCD00578698
• PubChem SID: 160986643
• PubChem CID: 824200

CALCULATED PROPERTIES

• Acid pKa: 11.995897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0771818
• LogD (pH = 7.4): 2.0785162
• Log P: 2.0785334
• Molar Refractivity: 72.7551 cm^3
• Polarizability: 26.591171 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