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

• ChemBase ID: 22822
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)N
• InChI: InChI=1S/C14H14N2O2/c1-18-13-8-7-11(15)9-12(13)16-14(17)10-5-3-2-4-6-10/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: CQVOSDLLPUGRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119-88-0
• MDL Number: MFCD01002534
• PubChem SID: 160986129
• PubChem CID: 16481155

CALCULATED PROPERTIES

• Acid pKa: 12.054737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.02446
• LogD (pH = 7.4): 2.0778084
• Log P: 2.0785334
• Molar Refractivity: 72.7551 cm^3
• Polarizability: 26.592287 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