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

• ChemBase ID: 160088
• Molecular Formular: C16H27ClN2O2
• Molecular Mass: 314.85078
• Monoisotopic Mass: 314.17610579
• SMILES: c1(c(cc(c(c1C)CC(=O)NCCN)C)C(C)(C)C)O.Cl
• Canonical SMILES: NCCNC(=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c1-10-8-13(16(3,4)5)15(20)11(2)12(10)9-14(19)18-7-6-17;/h8,20H,6-7,9,17H2,1-5H3,(H,18,19);1H
• InChIKey: HSRHYCZRQHLUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide hydrochloride
• Synonyms: N-(2-Aminoethyl)-2-[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetamide Hydrochloride; 2-Aminoethyl 4-tert-Butyl-2,6-dimethyl-3-hydroxyphenylacetamide Hydrochloride

Database IDs

• PubChem SID: 162254223
• PubChem CID: 71313221

CALCULATED PROPERTIES

• Acid pKa: 10.798686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44254786
• LogD (pH = 7.4): 0.7516991
• Log P: 2.3759038
• Molar Refractivity: 82.7635 cm^3
• Polarizability: 31.847458 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A608890

An intermediate in the preparation of selective alpha-1 agonist and partial alpha-2 agonist topical decongestant.