2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane

C15H20N2 — CID 57142048

IUPAC2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane
SMILESC(=CC1CC2CCN1CC2)Cc1cccnc1
InChIInChI=1S/C15H20N2/c1(3-14-4-2-8-16-12-14)5-15-11-13-6-9-17(15)10-7-13/h1-2,4-5,8,12-13,15H,3,6-7,9-11H2
InChIKeyLMVKUNJVSXLUIU-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.66
Rot. Bonds3

About 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane

2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane (PubChem CID 57142048) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane
PubChem CID57142048
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane
SMILESC(=CC1CC2CCN1CC2)Cc1cccnc1
InChIInChI=1S/C15H20N2/c1(3-14-4-2-8-16-12-14)5-15-11-13-6-9-17(15)10-7-13/h1-2,4-5,8,12-13,15H,3,6-7,9-11H2
InChIKeyLMVKUNJVSXLUIU-UHFFFAOYSA-N
XLogP2.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane (CID 57142048) is 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane is C(=CC1CC2CCN1CC2)Cc1cccnc1.
What is the InChIKey of 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is LMVKUNJVSXLUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1(3-14-4-2-8-16-12-14)5-15-11-13-6-9-17(15)10-7-13/h1-2,4-5,8,12-13,15H,3,6-7,9-11H2.
What are the key properties of 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane?
2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 228.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-3-ylprop-1-enyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 57142048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).