N-(5-amino-2-chlorophenyl)-2-phenoxyacetamide

• ChemBase ID: 45540
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: c1(NC(=O)COc2ccccc2)cc(N)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(N)ccc1Cl)COc1ccccc1
• InChI: InChI=1S/C14H13ClN2O2/c15-12-7-6-10(16)8-13(12)17-14(18)9-19-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,18)
• InChIKey: IPZXYSYHHXVCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-chlorophenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(5-amino-2-chlorophenyl)-2-phenoxyacetamide
• Synonyms: N-(5-Amino-2-chlorophenyl)-2-phenoxyacetamide

Database IDs

• MDL Number: MFCD11568566
• PubChem SID: 162050303
• PubChem CID: 28867011

CALCULATED PROPERTIES

• Acid pKa: 11.726035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5008392
• LogD (pH = 7.4): 2.5029318
• Log P: 2.5029786
• Molar Refractivity: 76.3883 cm^3
• Polarizability: 28.495342 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