N-(3-amino-4-chlorophenyl)-2-(4-chlorophenoxy)propanamide

• ChemBase ID: 23170
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OC(C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C15H14Cl2N2O2/c1-9(21-12-5-2-10(16)3-6-12)15(20)19-11-4-7-13(17)14(18)8-11/h2-9H,18H2,1H3,(H,19,20)
• InChIKey: JXINKCXJTXJXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(4-chlorophenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(4-chlorophenoxy)propanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(4-chlorophenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997338
• PubChem SID: 160986477
• PubChem CID: 43080920

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.690915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6754801
• LogD (pH = 7.4): 3.6757815
• Log P: 3.6757874
• Molar Refractivity: 85.687 cm^3
• Polarizability: 32.224216 Å^3
• Polar Surface Area: 64.35 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false