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

• ChemBase ID: 226832
• Molecular Formular: C13H27ClN2
• Molecular Mass: 246.81988
• Monoisotopic Mass: 246.18627655
• SMILES: N12[C@@H]([C@H](CNC(C)C)CCC1)CCCC2.Cl
• Canonical SMILES: CC(NC[C@@H]1CCCN2[C@@H]1CCCC2)C.Cl
• InChI: InChI=1S/C13H26N2.ClH/c1-11(2)14-10-12-6-5-9-15-8-4-3-7-13(12)15;/h11-14H,3-10H2,1-2H3;1H/t12-,13+;/m0./s1
• InChIKey: RTTCWWIOZVROCK-JHEYCYPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282742
• PubChem CID: 71753982

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

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds