2-chloro-N-(4-ethylphenyl)propanamide

• ChemBase ID: 27001
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1ccc(cc1)CC)C(Cl)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H14ClNO/c1-3-9-4-6-10(7-5-9)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: IAYXTUQFAKJQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-ethylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-ethylphenyl)propanamide
• Synonyms: 2-Chloro-N-(4-ethylphenyl)propanamide

Database IDs

• MDL Number: MFCD03147316
• PubChem SID: 160990308
• PubChem CID: 4413679

CALCULATED PROPERTIES

• Acid pKa: 13.621001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2750542
• LogD (pH = 7.4): 3.275054
• Log P: 3.2750542
• Molar Refractivity: 59.8103 cm^3
• Polarizability: 22.475025 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false