2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethan-1-ol

• ChemBase ID: 120257
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: N12[C@@H]([C@H](CNCCO)CCC1)CCCC2
• Canonical SMILES: OCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C12H24N2O/c15-9-6-13-10-11-4-3-8-14-7-2-1-5-12(11)14/h11-13,15H,1-10H2/t11-,12+/m0/s1
• InChIKey: XVUJUUBAYSPSGZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethanol
• Synonyms: 2-((((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)amino)ethanol

Database IDs

• PubChem SID: 162214610
• PubChem CID: 71307994

CALCULATED PROPERTIES

• Acid pKa: 15.602244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0133653
• LogD (pH = 7.4): -2.7051528
• Log P: 0.55611634
• Molar Refractivity: 62.9682 cm^3
• Polarizability: 25.049826 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds