3-phenyl-1-azabicyclo[2.2.2]octane

C13H17N — CID 604334

IUPAC3-phenyl-1-azabicyclo[2.2.2]octane
SMILESc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2
InChIKeyRAOXQTRNOCTXKZ-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.50
Rot. Bonds1

About 3-phenyl-1-azabicyclo[2.2.2]octane

3-phenyl-1-azabicyclo[2.2.2]octane (PubChem CID 604334) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-phenyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-phenyl-1-azabicyclo[2.2.2]octane
PubChem CID604334
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-phenyl-1-azabicyclo[2.2.2]octane
SMILESc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2
InChIKeyRAOXQTRNOCTXKZ-UHFFFAOYSA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-phenyl-1-azabicyclo[2.2.2]octane (CID 604334) is 3-phenyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-phenyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-phenyl-1-azabicyclo[2.2.2]octane is c1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-phenyl-1-azabicyclo[2.2.2]octane?
The InChIKey is RAOXQTRNOCTXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2.
What are the key properties of 3-phenyl-1-azabicyclo[2.2.2]octane?
3-phenyl-1-azabicyclo[2.2.2]octane has a molecular weight of 187.29 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 604334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).