2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

• ChemBase ID: 249350
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)CCl)(Cc1c(cc(cc1)C)C)C
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C12H16ClNO/c1-9-4-5-11(10(2)6-9)8-14(3)12(15)7-13/h4-6H,7-8H2,1-3H3
• InChIKey: GSJZHQVUOZHVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-(2,4-dimethylbenzyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD06655728
• PubChem SID: 164305260
• PubChem CID: 4962302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7057235
• LogD (pH = 7.4): 2.7057235
• Log P: 2.7057235
• Molar Refractivity: 63.7075 cm^3
• Polarizability: 24.246704 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%