5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane

C17H25N — CID 171466221

IUPAC5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)c1ccc(C2CC3CCC2CN3)cc1
InChIInChI=1S/C17H25N/c1-17(2,3)14-7-4-12(5-8-14)16-10-15-9-6-13(16)11-18-15/h4-5,7-8,13,15-16,18H,6,9-11H2,1-3H3
InChIKeyZFUPBPBJALBINO-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.84
Rot. Bonds1

About 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane

5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane (PubChem CID 171466221) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane
PubChem CID171466221
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)c1ccc(C2CC3CCC2CN3)cc1
InChIInChI=1S/C17H25N/c1-17(2,3)14-7-4-12(5-8-14)16-10-15-9-6-13(16)11-18-15/h4-5,7-8,13,15-16,18H,6,9-11H2,1-3H3
InChIKeyZFUPBPBJALBINO-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane (CID 171466221) is 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane is CC(C)(C)c1ccc(C2CC3CCC2CN3)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane?
The InChIKey is ZFUPBPBJALBINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-17(2,3)14-7-4-12(5-8-14)16-10-15-9-6-13(16)11-18-15/h4-5,7-8,13,15-16,18H,6,9-11H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane?
5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane has a molecular weight of 243.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 171466221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).