(1S,9aR)-octahydro-1H-quinolizin-1-ylmethanamine

• ChemBase ID: 310298
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N12[C@@H]([C@H](CN)CCC1)CCCC2
• Canonical SMILES: NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C10H20N2/c11-8-9-4-3-7-12-6-2-1-5-10(9)12/h9-10H,1-8,11H2/t9-,10+/m0/s1
• InChIKey: WSBDCEJEINRUML-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75532-84-2
• MDL Number: MFCD09055375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.194053
• LogD (pH = 7.4): -3.0767612
• Log P: 0.8136379
• Molar Refractivity: 51.9013 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 29.26 Å^2