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

C12H23N — CID 167236963

IUPAC1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)C(C)C12CCC(CC1)CN2
InChIInChI=1S/C12H23N/c1-9(2)10(3)12-6-4-11(5-7-12)8-13-12/h9-11,13H,4-8H2,1-3H3
InChIKeyYERUDFGJJNRNKM-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds2

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

1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane (PubChem CID 167236963) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane
PubChem CID167236963
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)C(C)C12CCC(CC1)CN2
InChIInChI=1S/C12H23N/c1-9(2)10(3)12-6-4-11(5-7-12)8-13-12/h9-11,13H,4-8H2,1-3H3
InChIKeyYERUDFGJJNRNKM-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane (CID 167236963) is 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane is CC(C)C(C)C12CCC(CC1)CN2.
What is the InChIKey of 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane?
The InChIKey is YERUDFGJJNRNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)10(3)12-6-4-11(5-7-12)8-13-12/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane?
1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane has a molecular weight of 181.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 167236963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).