2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide

• ChemBase ID: 260578
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(N(CCOc1cc(cc(c1)C)C)C)CCl
• Canonical SMILES: ClCC(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C13H18ClNO2/c1-10-6-11(2)8-12(7-10)17-5-4-15(3)13(16)9-14/h6-8H,4-5,9H2,1-3H3
• InChIKey: UDDHFADXBMXQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD13154482
• PubChem SID: 164316488
• PubChem CID: 50988971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6253
• LogD (pH = 7.4): 2.6253
• Log P: 2.6253
• Molar Refractivity: 69.6471 cm^3
• Polarizability: 26.78162 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.164

Product Information

• Purity: 95%