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

• ChemBase ID: 120293
• Molecular Formular: C13H26N2
• Molecular Mass: 210.35894
• Monoisotopic Mass: 210.20959884
• SMILES: N12[C@@H]([C@H](CNC(C)C)CCC1)CCCC2
• Canonical SMILES: CC(NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C13H26N2/c1-11(2)14-10-12-6-5-9-15-8-4-3-7-13(12)15/h11-14H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: HJRYJEQUBFLNGH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](propan-2-yl)amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isopropyl)amine
• Synonyms: N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)propan-2-amine

Database IDs

• PubChem SID: 162214646
• PubChem CID: 71308014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4525898
• LogD (pH = 7.4): -1.5061127
• Log P: 2.0196013
• Molar Refractivity: 65.8433 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true