2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropan-1-ol

• ChemBase ID: 168939
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(C(CNC(CO)(C)C)O)ccccc1
• Canonical SMILES: OCC(NCC(c1ccccc1)O)(C)C
• InChI: InChI=1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3
• InChIKey: PVOOBRUZWPQOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropan-1-ol
• Synonyms: α-[[(2-Hydroxy-1,1-dimethylethyl)amino]methyl]benzenemethanol; α-[[(2-Hydroxy-1,1-dimethylethyl)amino]methyl]benzyl Alcohol; 1-Phenyl-4,4-dimethyl-3-azapentane-1,5-diol; Fepradinol

Database IDs

• CAS Number: 36981-91-6
• PubChem SID: 162263071
• PubChem CID: 68819

CALCULATED PROPERTIES

• Acid pKa: 14.035992
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.183135
• LogD (pH = 7.4): -0.81105804
• Log P: 0.9083094
• Molar Refractivity: 60.6178 cm^3
• Polarizability: 24.138924 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F285600

Anti-inflammatory.

REFERENCES

• Bestit, C., et al.: Curr. Ther. Res., 45, 53 (1989)
• Masso, et al.: J. Pharm. Pharmacol., 45, (959) 1993,