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

• ChemBase ID: 253862
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NCCc1c(C)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCCc1ccccc1C
• InChI: InChI=1S/C12H16ClNO/c1-9-5-3-4-6-11(9)7-8-14-12(15)10(2)13/h3-6,10H,7-8H2,1-2H3,(H,14,15)
• InChIKey: ODUISDFZSWNEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705554
• PubChem SID: 164309772
• PubChem CID: 47002118

CALCULATED PROPERTIES

• Acid pKa: 13.519307
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8260515
• LogD (pH = 7.4): 2.8260512
• Log P: 2.8260515
• Molar Refractivity: 63.0185 cm^3
• Polarizability: 24.32623 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%