4-butyl-1-azabicyclo[2.2.2]octane

C11H21N — CID 21224581

IUPAC4-butyl-1-azabicyclo[2.2.2]octane
SMILESCCCCC12CCN(CC1)CC2
InChIInChI=1S/C11H21N/c1-2-3-4-11-5-8-12(9-6-11)10-7-11/h2-10H2,1H3
InChIKeyUVYQLJQFASNNNL-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.66
Rot. Bonds3

About 4-butyl-1-azabicyclo[2.2.2]octane

4-butyl-1-azabicyclo[2.2.2]octane (PubChem CID 21224581) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 4-butyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-butyl-1-azabicyclo[2.2.2]octane
PubChem CID21224581
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name4-butyl-1-azabicyclo[2.2.2]octane
SMILESCCCCC12CCN(CC1)CC2
InChIInChI=1S/C11H21N/c1-2-3-4-11-5-8-12(9-6-11)10-7-11/h2-10H2,1H3
InChIKeyUVYQLJQFASNNNL-UHFFFAOYSA-N
XLogP2.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-butyl-1-azabicyclo[2.2.2]octane (CID 21224581) is 4-butyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-butyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-butyl-1-azabicyclo[2.2.2]octane is CCCCC12CCN(CC1)CC2.
What is the InChIKey of 4-butyl-1-azabicyclo[2.2.2]octane?
The InChIKey is UVYQLJQFASNNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-2-3-4-11-5-8-12(9-6-11)10-7-11/h2-10H2,1H3.
What are the key properties of 4-butyl-1-azabicyclo[2.2.2]octane?
4-butyl-1-azabicyclo[2.2.2]octane has a molecular weight of 167.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 21224581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).