N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride

C14H30Cl2N2 — CID 112756302

IUPACN-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride
SMILESCCCCNC[C@@H]1CCCN2CCCCC12.Cl.Cl
InChIInChI=1S/C14H28N2.2ClH/c1-2-3-9-15-12-13-7-6-11-16-10-5-4-8-14(13)16;;/h13-15H,2-12H2,1H3;2*1H/t13-,14?;;/m0../s1
InChIKeyDXCLWOZZNCJNQG-RBUUAABPSA-N
MW297.31 g/mol
LogP3.48
Rot. Bonds5

About N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride

N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride (PubChem CID 112756302) has the molecular formula C14H30Cl2N2 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride
PubChem CID112756302
Molecular FormulaC14H30Cl2N2
Molecular Weight297.31 g/mol
Exact Mass296.18
IUPAC NameN-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride
SMILESCCCCNC[C@@H]1CCCN2CCCCC12.Cl.Cl
InChIInChI=1S/C14H28N2.2ClH/c1-2-3-9-15-12-13-7-6-11-16-10-5-4-8-14(13)16;;/h13-15H,2-12H2,1H3;2*1H/t13-,14?;;/m0../s1
InChIKeyDXCLWOZZNCJNQG-RBUUAABPSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 99805392
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]ethanamine
CID 66523440
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
2-(butylaminomethyl)cyclohexan-1-amine
CID 64850484
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethanamine;dihydrochloride
CID 50944349
[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanamine;hydrochloride
CID 119056746
N-[[2-(4-cyclopentylpiperazin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 80997839
(8R,8aR)-8-hexyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 101105424
(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 11913672
N-[(2-butylcyclohexyl)methyl]propan-1-amine
CID 81028150
N-[[2-(3-ethylpiperidin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 80998879
1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-N-methylmethanamine
CID 129375491

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride?
The IUPAC name of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride (CID 112756302) is N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride.
What is the SMILES notation for N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride?
The canonical SMILES for N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride is CCCCNC[C@@H]1CCCN2CCCCC12.Cl.Cl.
What is the InChIKey of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride?
The InChIKey is DXCLWOZZNCJNQG-RBUUAABPSA-N. The full InChI is InChI=1S/C14H28N2.2ClH/c1-2-3-9-15-12-13-7-6-11-16-10-5-4-8-14(13)16;;/h13-15H,2-12H2,1H3;2*1H/t13-,14?;;/m0../s1.
What are the key properties of N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride?
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride has a molecular weight of 297.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride is sourced from PubChem (CID 112756302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).