N-(3-amino-4-chlorophenyl)-2-phenoxypropanamide

• ChemBase ID: 23166
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccccc1)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C15H15ClN2O2/c1-10(20-12-5-3-2-4-6-12)15(19)18-11-7-8-13(16)14(17)9-11/h2-10H,17H2,1H3,(H,18,19)
• InChIKey: MXPXYTXFRIDTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737603
• PubChem SID: 160986473
• PubChem CID: 16790817

CALCULATED PROPERTIES

• Acid pKa: 12.690915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0714107
• LogD (pH = 7.4): 3.0717363
• Log P: 3.0717428
• Molar Refractivity: 80.8822 cm^3
• Polarizability: 30.331469 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