N-(3-aminophenyl)-2-(2-chlorophenoxy)propanamide

• ChemBase ID: 22660
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1c(Cl)cccc1)C
• Canonical SMILES: Nc1cccc(c1)NC(=O)C(Oc1ccccc1Cl)C
• InChI: InChI=1S/C15H15ClN2O2/c1-10(20-14-8-3-2-7-13(14)16)15(19)18-12-6-4-5-11(17)9-12/h2-10H,17H2,1H3,(H,18,19)
• InChIKey: UHOQBFXJENNYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(2-chlorophenoxy)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(2-chlorophenoxy)propanamide
• Synonyms: N-(3-Aminophenyl)-2-(2-chlorophenoxy)propanamide

Database IDs

• MDL Number: MFCD09738939
• PubChem SID: 160985967
• PubChem CID: 16792142

CALCULATED PROPERTIES

• Acid pKa: 12.715464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0652983
• LogD (pH = 7.4): 3.0716588
• Log P: 3.0717428
• Molar Refractivity: 80.8822 cm^3
• Polarizability: 30.350868 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