2-chloro-N-[(4-ethylphenyl)methyl]-N-methylacetamide

• ChemBase ID: 251477
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C12H16ClNO/c1-3-10-4-6-11(7-5-10)9-14(2)12(15)8-13/h4-7H,3,8-9H2,1-2H3
• InChIKey: IGUFACRNTWAIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-(4-ethylbenzyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD08444106
• PubChem SID: 164307387
• PubChem CID: 9391856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6368709
• LogD (pH = 7.4): 2.6368709
• Log P: 2.6368709
• Molar Refractivity: 63.2673 cm^3
• Polarizability: 24.322235 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%