N-(3-aminophenyl)-2-(2,4-dichlorophenoxy)propanamide

• ChemBase ID: 22626
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(C(=O)Nc1cccc(c1)N)C
• InChI: InChI=1S/C15H14Cl2N2O2/c1-9(21-14-6-5-10(16)7-13(14)17)15(20)19-12-4-2-3-11(18)8-12/h2-9H,18H2,1H3,(H,19,20)
• InChIKey: GJAJQLYOIXFTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(2,4-dichlorophenoxy)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(2,4-dichlorophenoxy)propanamide
• Synonyms: N-(3-Aminophenyl)-2-(2,4-dichlorophenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997085
• PubChem SID: 160985933
• PubChem CID: 43078697

CALCULATED PROPERTIES

• Acid pKa: 12.715464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.669816
• LogD (pH = 7.4): 3.6757097
• Log P: 3.6757874
• Molar Refractivity: 85.687 cm^3
• Polarizability: 32.248962 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