2,2-dimethyl-4-(2-{[1-(thiophen-2-yl)ethyl]amino}ethyl)oxan-4-ol

• ChemBase ID: 196708
• Molecular Formular: C15H25NO2S
• Molecular Mass: 283.4295
• Monoisotopic Mass: 283.16060005
• SMILES: c1(sccc1)C(NCCC1(CC(OCC1)(C)C)O)C
• Canonical SMILES: CC(c1cccs1)NCCC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C15H25NO2S/c1-12(13-5-4-10-19-13)16-8-6-15(17)7-9-18-14(2,3)11-15/h4-5,10,12,16-17H,6-9,11H2,1-3H3
• InChIKey: MZPCNGTVMWCXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-(2-{[1-(thiophen-2-yl)ethyl]amino}ethyl)oxan-4-ol
• IUPAC Traditional name: 2,2-dimethyl-4-(2-{[1-(thiophen-2-yl)ethyl]amino}ethyl)oxan-4-ol

Database IDs

• PubChem SID: 164252618
• PubChem CID: 3849173

CALCULATED PROPERTIES

• Acid pKa: 14.574377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2884871
• LogD (pH = 7.4): 0.06002123
• Log P: 1.8130152
• Molar Refractivity: 79.1945 cm^3
• Polarizability: 31.343159 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds