2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide

• ChemBase ID: 163307
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(c(c(c(c(c1)C(C)(C)C)O)C)CC(=O)N)C
• Canonical SMILES: NC(=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-8-6-11(14(3,4)5)13(17)9(2)10(8)7-12(15)16/h6,17H,7H2,1-5H3,(H2,15,16)
• InChIKey: SZXVVIYVCJXDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide
• Synonyms: 4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetamide; 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetamide; 4-tert-Butyl-2,6-dimethyl-3-hydroxyphenylacetamide(Oxymetazoline Impurity)

Database IDs

• CAS Number: 55699-13-3
• PubChem SID: 162257442
• PubChem CID: 20345950

CALCULATED PROPERTIES

• Acid pKa: 10.788525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.072383
• LogD (pH = 7.4): 3.0722086
• Log P: 3.0723853
• Molar Refractivity: 69.917 cm^3
• Polarizability: 26.635836 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B691060

Oxymetazoline (O876470) impurity.