N-(3-amino-4-chlorophenyl)-2-(2,4-dichlorophenoxy)propanamide

• ChemBase ID: 23142
• Molecular Formular: C15H13Cl3N2O2
• Molecular Mass: 359.63492
• Monoisotopic Mass: 358.00426071
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C15H13Cl3N2O2/c1-8(22-14-5-2-9(16)6-12(14)18)15(21)20-10-3-4-11(17)13(19)7-10/h2-8H,19H2,1H3,(H,20,21)
• InChIKey: SAQCWCISHOSSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06677571
• PubChem SID: 160986449
• PubChem CID: 4842605

CALCULATED PROPERTIES

• Acid pKa: 12.6904545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2796082
• LogD (pH = 7.4): 4.279827
• Log P: 4.279832
• Molar Refractivity: 90.4918 cm^3
• Polarizability: 34.169346 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false