N-(4-amino-2-methylphenyl)-4-methoxybenzamide

• ChemBase ID: 23028
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C15H16N2O2/c1-10-9-12(16)5-8-14(10)17-15(18)11-3-6-13(19-2)7-4-11/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: NEWHKHHSFIZHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-4-methoxybenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-4-methoxybenzamide
• Synonyms: N-(4-Amino-2-methylphenyl)-4-methoxybenzamide

Database IDs

• MDL Number: MFCD03906900
• PubChem SID: 160986335
• PubChem CID: 960656

CALCULATED PROPERTIES

• Acid pKa: 12.955261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5766866
• LogD (pH = 7.4): 2.591758
• Log P: 2.5919547
• Molar Refractivity: 77.7963 cm^3
• Polarizability: 28.355658 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