3-chloro-N-[(4-methylphenyl)methyl]propanamide

• ChemBase ID: 60549
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCc1ccc(cc1)C)CCCl
• Canonical SMILES: ClCCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C11H14ClNO/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: JCXPLJUUWBWOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-methylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[(4-methylphenyl)methyl]propanamide
• Synonyms: 3-Chloro-N-(4-methylbenzyl)propanamide

Database IDs

• CAS Number: 105907-34-4
• MDL Number: MFCD01213662
• PubChem SID: 162026290
• PubChem CID: 4218506

CALCULATED PROPERTIES

• Acid pKa: 14.261182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.205639
• LogD (pH = 7.4): 2.2056386
• Log P: 2.205639
• Molar Refractivity: 58.469 cm^3
• Polarizability: 22.48128 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false