2-chloro-N-[1-(2-methylphenyl)ethyl]propanamide

• ChemBase ID: 253856
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NC(c1c(C)cccc1)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1ccccc1C)C
• InChI: InChI=1S/C12H16ClNO/c1-8-6-4-5-7-11(8)10(3)14-12(15)9(2)13/h4-7,9-10H,1-3H3,(H,14,15)
• InChIKey: JFQPHODKVGGOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-methylphenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-methylphenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[1-(2-methylphenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD11643901
• PubChem SID: 164309766
• PubChem CID: 43244622

CALCULATED PROPERTIES

• Acid pKa: 12.221788
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9539652
• LogD (pH = 7.4): 2.9539595
• Log P: 2.9539654
• Molar Refractivity: 62.6823 cm^3
• Polarizability: 24.323908 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%