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

• ChemBase ID: 253864
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCc1c(C)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCc1ccccc1C
• InChI: InChI=1S/C11H14ClNO/c1-8-5-3-4-6-10(8)7-13-11(14)9(2)12/h3-6,9H,7H2,1-2H3,(H,13,14)
• InChIKey: FDPIBKCVWXAKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643903
• PubChem SID: 164309774
• PubChem CID: 43244624

CALCULATED PROPERTIES

• Acid pKa: 13.249806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5373902
• LogD (pH = 7.4): 2.5373898
• Log P: 2.5373902
• Molar Refractivity: 58.2635 cm^3
• Polarizability: 22.485136 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%