3-(4-aminophenyl)-N-methylbenzamide

• ChemBase ID: 290529
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: O=C(c1cc(c2ccc(N)cc2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C14H14N2O/c1-16-14(17)12-4-2-3-11(9-12)10-5-7-13(15)8-6-10/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: FXYJOGOGMBDLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-N-methylbenzamide
• IUPAC Traditional name: 3-(4-aminophenyl)-N-methylbenzamide
• Synonyms: 4'-Amino-N-methyl-[1,1'-biphenyl]-3-carboxamide

Database IDs

• CAS Number: 1335041-46-7
• PubChem SID: 180676060
• PubChem CID: 54758776

CALCULATED PROPERTIES

• Acid pKa: 15.0226345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8531084
• LogD (pH = 7.4): 1.8656987
• Log P: 1.8658615
• Molar Refractivity: 69.8697 cm^3
• Polarizability: 27.128841 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%