N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-chloroacetamide

• ChemBase ID: 251626
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: c1(cc(c(c(c1)C)CCNC(=O)CCl)C)C(C)(C)C
• Canonical SMILES: ClCC(=O)NCCc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C16H24ClNO/c1-11-8-13(16(3,4)5)9-12(2)14(11)6-7-18-15(19)10-17/h8-9H,6-7,10H2,1-5H3,(H,18,19)
• InChIKey: UJXCCMQHGQJWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-chloroacetamide
• Synonyms: N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD11505350
• PubChem SID: 164307536
• PubChem CID: 39869327

CALCULATED PROPERTIES

• Acid pKa: 13.852097
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.315765
• LogD (pH = 7.4): 4.315765
• Log P: 4.315765
• Molar Refractivity: 82.2317 cm^3
• Polarizability: 31.532616 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 4.356

Product Information

• Purity: 95%