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

• ChemBase ID: 243751
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: N(C(=O)CCl)(Cc1c(C)cccc1)C
• Canonical SMILES: ClCC(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C11H14ClNO/c1-9-5-3-4-6-10(9)8-13(2)11(14)7-12/h3-6H,7-8H2,1-2H3
• InChIKey: OPKQDGDFVIAJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06369649
• PubChem SID: 164299661
• PubChem CID: 2450175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1923022
• LogD (pH = 7.4): 2.1923022
• Log P: 2.1923022
• Molar Refractivity: 58.6663 cm^3
• Polarizability: 22.484146 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%