N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine

C13H26N2 — CID 99805392

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine
SMILESCCCNC[C@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C13H26N2/c1-2-8-14-11-12-6-5-10-15-9-4-3-7-13(12)15/h12-14H,2-11H2,1H3/t12-,13+/m1/s1
InChIKeyZFTMSBRKTZIYBZ-OLZOCXBDSA-N
MW210.36 g/mol
LogP2.25
Rot. Bonds4

About N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine (PubChem CID 99805392) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine
PubChem CID99805392
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine
SMILESCCCNC[C@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C13H26N2/c1-2-8-14-11-12-6-5-10-15-9-4-3-7-13(12)15/h12-14H,2-11H2,1H3/t12-,13+/m1/s1
InChIKeyZFTMSBRKTZIYBZ-OLZOCXBDSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.25
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

N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]butan-1-amine;dihydrochloride
CID 112756302
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]ethanamine
CID 66523440
N-[[2-(4-cyclopentylpiperazin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 80997839
N-[[2-(3-ethylpiperidin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 80998879
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine
CID 81005492
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)cyclobutyl]methyl]propan-1-amine
CID 82753410
N-[[2-(4-butan-2-ylpiperazin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 80999580
N-[[2-(2-propylpiperidin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 83061780
1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-N-methylmethanamine
CID 129375491
N-[[2-(2,3-dimethylpiperidin-1-yl)cyclobutyl]methyl]propan-1-amine
CID 80996996
N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide
CID 46983350

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine (CID 99805392) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine is CCCNC[C@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine?
The InChIKey is ZFTMSBRKTZIYBZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H26N2/c1-2-8-14-11-12-6-5-10-15-9-4-3-7-13(12)15/h12-14H,2-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine has a molecular weight of 210.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 99805392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).