N-(4-amino-2-methoxyphenyl)-4-chlorobenzamide

• ChemBase ID: 14158
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: c1(c(cc(cc1)N)OC)NC(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(N)ccc1NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2O2/c1-19-13-8-11(16)6-7-12(13)17-14(18)9-2-4-10(15)5-3-9/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: ACAYKXVXHCSWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)-4-chlorobenzamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)-4-chlorobenzamide
• Synonyms: N-(4-Amino-2-methoxy-phenyl)-4-chloro-benzamide

Database IDs

• MDL Number: MFCD02585683
• PubChem SID: 160977465
• PubChem CID: 960647

CALCULATED PROPERTIES

• Acid pKa: 11.827037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6780672
• LogD (pH = 7.4): 2.6825056
• Log P: 2.682578
• Molar Refractivity: 77.5599 cm^3
• Polarizability: 28.47362 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