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162214511 molecular structure
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[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amine

ChemBase ID: 120158
Molecular Formular: C11H22N2
Molecular Mass: 182.30578
Monoisotopic Mass: 182.17829871
SMILES and InChIs

SMILES:
N12[C@@H]([C@H](CNC)CCC1)CCCC2
Canonical SMILES:
CNC[C@@H]1CCCN2[C@@H]1CCCC2
InChI:
InChI=1S/C11H22N2/c1-12-9-10-5-4-8-13-7-3-2-6-11(10)13/h10-12H,2-9H2,1H3/t10-,11+/m0/s1
InChIKey:
FMDVQPTUYDTXHO-WDEREUQCSA-N

Cite this record

CBID:120158 http://www.chembase.cn/molecule-120158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amine
IUPAC Traditional name
[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amine
Synonyms
N-methyl-1-((1S,9aR)-octahydro-1H-quinolizin-1-yl)methanamine
PubChem SID
162214511
PubChem CID
52897314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52897314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.4971004  LogD (pH = 7.4) -2.4371612 
Log P 1.2462183  Molar Refractivity 56.6759 cm3
Polarizability 22.610828 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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