2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane

C16H28N2 — CID 155459600

IUPAC2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane
SMILESCCC(C1CC2CCN1CC2)N1CCC=C(C)C1
InChIInChI=1S/C16H28N2/c1-3-15(18-8-4-5-13(2)12-18)16-11-14-6-9-17(16)10-7-14/h5,14-16H,3-4,6-12H2,1-2H3
InChIKeyBQHBJWRUYABZNO-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.90
Rot. Bonds3

About 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane

2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane (PubChem CID 155459600) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane
PubChem CID155459600
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane
SMILESCCC(C1CC2CCN1CC2)N1CCC=C(C)C1
InChIInChI=1S/C16H28N2/c1-3-15(18-8-4-5-13(2)12-18)16-11-14-6-9-17(16)10-7-14/h5,14-16H,3-4,6-12H2,1-2H3
InChIKeyBQHBJWRUYABZNO-UHFFFAOYSA-N
XLogP2.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,9R,10R)-3-methyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 10890217
(1R,2S,9R,10R)-3-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712524
(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127048835
(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127049831
(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712525
(1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127048173
(1R,2S,9R,10R)-3-propyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127051025
3-Methyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 85304123
N-Allylaloperine
CID 15867390
N-Methylaloperine
CID 15867389
3-[(9-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)methyl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
CID 130270945
3-[(9-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl)methyl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
CID 135254955

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane (CID 155459600) is 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane is CCC(C1CC2CCN1CC2)N1CCC=C(C)C1.
What is the InChIKey of 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is BQHBJWRUYABZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-3-15(18-8-4-5-13(2)12-18)16-11-14-6-9-17(16)10-7-14/h5,14-16H,3-4,6-12H2,1-2H3.
What are the key properties of 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane?
2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 248.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155459600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).