2-chloro-N-[(4-methylphenyl)methyl]-N-propylacetamide

• ChemBase ID: 251458
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCC)CCl
• Canonical SMILES: CCCN(C(=O)CCl)Cc1ccc(cc1)C
• InChI: InChI=1S/C13H18ClNO/c1-3-8-15(13(16)9-14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
• InChIKey: GPHLNJCBIUGVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methylphenyl)methyl]-N-propylacetamide
• IUPAC Traditional name: 2-chloro-N-[(4-methylphenyl)methyl]-N-propylacetamide
• Synonyms: 2-chloro-N-(4-methylbenzyl)-N-propylacetamide

Database IDs

• MDL Number: MFCD08261049
• PubChem SID: 164307368
• PubChem CID: 9533917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0716324
• LogD (pH = 7.4): 3.0716324
• Log P: 3.0716324
• Molar Refractivity: 67.9389 cm^3
• Polarizability: 26.163227 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.136

Product Information

• Purity: 95%