3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane

C25H49N — CID 161415619

IUPAC3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane
SMILESC.CC(C)(C)C1CC2CCC(C2)C1.CC(C)(C)CC1CC2CCC(C1)N2
InChIInChI=1S/C12H23N.C12H22.CH4/c1-12(2,3)8-9-6-10-4-5-11(7-9)13-10;1-12(2,3)11-7-9-4-5-10(6-9)8-11;/h9-11,13H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;1H4
InChIKeyVWAVKQZPCFJQJX-UHFFFAOYSA-N
MW363.67 g/mol
LogP7.45
Rot. Bonds1

About 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane

3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane (PubChem CID 161415619) has the molecular formula C25H49N and a molecular weight of 363.67 g/mol. Its IUPAC name is 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane.

Molecular Properties

Compound Name3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane
PubChem CID161415619
Molecular FormulaC25H49N
Molecular Weight363.67 g/mol
Exact Mass363.39
IUPAC Name3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane
SMILESC.CC(C)(C)C1CC2CCC(C2)C1.CC(C)(C)CC1CC2CCC(C1)N2
InChIInChI=1S/C12H23N.C12H22.CH4/c1-12(2,3)8-9-6-10-4-5-11(7-9)13-10;1-12(2,3)11-7-9-4-5-10(6-9)8-11;/h9-11,13H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;1H4
InChIKeyVWAVKQZPCFJQJX-UHFFFAOYSA-N
XLogP7.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.67
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane?
The IUPAC name of 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane (CID 161415619) is 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane.
What is the SMILES notation for 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane?
The canonical SMILES for 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane is C.CC(C)(C)C1CC2CCC(C2)C1.CC(C)(C)CC1CC2CCC(C1)N2.
What is the InChIKey of 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane?
The InChIKey is VWAVKQZPCFJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C12H22.CH4/c1-12(2,3)8-9-6-10-4-5-11(7-9)13-10;1-12(2,3)11-7-9-4-5-10(6-9)8-11;/h9-11,13H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;1H4.
What are the key properties of 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane?
3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane has a molecular weight of 363.67 g/mol, XLogP of 7.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbicyclo[3.2.1]octane;3-(2,2-dimethylpropyl)-8-azabicyclo[3.2.1]octane;methane is sourced from PubChem (CID 161415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).