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

• ChemBase ID: 120219
• Molecular Formular: C12H24N2
• Molecular Mass: 196.33236
• Monoisotopic Mass: 196.19394878
• SMILES: N12[C@@H]([C@H](CNCC)CCC1)CCCC2
• Canonical SMILES: CCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C12H24N2/c1-2-13-10-11-6-5-9-14-8-4-3-7-12(11)14/h11-13H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: KETNNVWOJGXDOH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214572
• PubChem CID: 66523440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.995741
• LogD (pH = 7.4): -1.9875059
• Log P: 1.6030263
• Molar Refractivity: 61.4245 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds