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

• ChemBase ID: 160118
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: c1c(cc(c(c1C)CC(=O)NCCN)C)C(C)(C)C
• Canonical SMILES: NCCNC(=O)Cc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C16H26N2O/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15(19)18-7-6-17/h8-9H,6-7,10,17H2,1-5H3,(H,18,19)
• InChIKey: ZETWQXPEVKRTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-(4-tert-butyl-2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: N-(2-aminoethyl)-2-(4-tert-butyl-2,6-dimethylphenyl)acetamide
• Synonyms: N-(2-Aminoethyl)-4-(1,1-dimethylethyl)-2,6-dimethylbenzeneacetamide

Database IDs

• CAS Number: 94266-17-8
• PubChem SID: 162254253
• PubChem CID: 216413

CALCULATED PROPERTIES

• Acid pKa: 16.29127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13916342
• LogD (pH = 7.4): 1.0545263
• Log P: 2.8026428
• Molar Refractivity: 80.7826 cm^3
• Polarizability: 31.259119 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A608945

A possible metabolite of Xylometazoline (X749950).