N-(5-amino-2-methoxyphenyl)-3,5-dichlorobenzamide

• ChemBase ID: 23491
• Molecular Formular: C14H12Cl2N2O2
• Molecular Mass: 311.16328
• Monoisotopic Mass: 310.02758299
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc(Cl)cc(c1)Cl)N
• InChI: InChI=1S/C14H12Cl2N2O2/c1-20-13-3-2-11(17)7-12(13)18-14(19)8-4-9(15)6-10(16)5-8/h2-7H,17H2,1H3,(H,18,19)
• InChIKey: NQOKXZMPSMXHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-3,5-dichlorobenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-3,5-dichlorobenzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-3,5-dichlorobenzamide

Database IDs

• MDL Number: MFCD09046625
• PubChem SID: 160986798
• PubChem CID: 16774250

CALCULATED PROPERTIES

• Acid pKa: 11.762823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2600214
• LogD (pH = 7.4): 3.2862582
• Log P: 3.2866228
• Molar Refractivity: 82.3647 cm^3
• Polarizability: 30.382706 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