[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](butyl)amine

• ChemBase ID: 120241
• Molecular Formular: C14H28N2
• Molecular Mass: 224.38552
• Monoisotopic Mass: 224.22524891
• SMILES: N12[C@@H]([C@H](CNCCCC)CCC1)CCCC2
• Canonical SMILES: CCCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H28N2/c1-2-3-9-15-12-13-7-6-11-16-10-5-4-8-14(13)16/h13-15H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: UQHMEAZLQPVXPC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214594
• PubChem CID: 71307992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0513382
• LogD (pH = 7.4): -1.1103908
• Log P: 2.5701172
• Molar Refractivity: 70.5495 cm^3
• Polarizability: 28.150137 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds