2-chloro-N-(2-ethyl-6-methylphenyl)propanamide

• ChemBase ID: 72335
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)C(Cl)C)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1NC(=O)C(Cl)C)C
• InChI: InChI=1S/C12H16ClNO/c1-4-10-7-5-6-8(2)11(10)14-12(15)9(3)13/h5-7,9H,4H2,1-3H3,(H,14,15)
• InChIKey: SQRWOFAIQJTPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-ethyl-6-methylphenyl)propanamide
• Synonyms: 2-Chloro-N-(2-ethyl-6-methylphenyl)propanamide

Database IDs

• PubChem SID: 162104222
• PubChem CID: 24702864

CALCULATED PROPERTIES

• Acid pKa: 13.558646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7884758
• LogD (pH = 7.4): 3.7884753
• Log P: 3.7884758
• Molar Refractivity: 64.8515 cm^3
• Polarizability: 24.239195 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT