2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethan-1-amine

• ChemBase ID: 307115
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N12[C@@H]([C@@H](CCC1)CCN)CCCC2
• Canonical SMILES: NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C11H22N2/c12-7-6-10-4-3-9-13-8-2-1-5-11(10)13/h10-11H,1-9,12H2/t10-,11+/m0/s1
• InChIKey: XQCAESFHFWSFTC-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethanamine
• Synonyms: 2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethanamine

Database IDs

• CAS Number: 75558-07-5
• MDL Number: MFCD09864295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.228551
• LogD (pH = 7.4): -3.6531734
• Log P: 1.2166499
• Molar Refractivity: 56.6011 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 29.26 Å^2