N-(4-amino-2-chlorophenyl)-2-ethoxyacetamide

• ChemBase ID: 45370
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: N(c1c(cc(N)cc1)Cl)C(=O)COCC
• Canonical SMILES: CCOCC(=O)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C10H13ClN2O2/c1-2-15-6-10(14)13-9-4-3-7(12)5-8(9)11/h3-5H,2,6,12H2,1H3,(H,13,14)
• InChIKey: YJVBSZTXMQKJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741588
• PubChem SID: 162050133
• PubChem CID: 16794760

CALCULATED PROPERTIES

• Acid pKa: 12.592034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1664073
• LogD (pH = 7.4): 1.168729
• Log P: 1.1687614
• Molar Refractivity: 61.6282 cm^3
• Polarizability: 22.646143 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