3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane

C15H17NO — CID 10398843

IUPAC3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc2oc(C3CN4CCC3CC4)cc2c1
InChIInChI=1S/C15H17NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9,11,13H,5-8,10H2
InChIKeyDTDHZMMUUQJYIO-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.24
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane

3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 10398843) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane
PubChem CID10398843
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc2oc(C3CN4CCC3CC4)cc2c1
InChIInChI=1S/C15H17NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9,11,13H,5-8,10H2
InChIKeyDTDHZMMUUQJYIO-UHFFFAOYSA-N
XLogP3.24
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane (CID 10398843) is 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane is c1ccc2oc(C3CN4CCC3CC4)cc2c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is DTDHZMMUUQJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9,11,13H,5-8,10H2.
What are the key properties of 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane?
3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 227.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10398843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).