8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene

C12H19N — CID 129282044

IUPAC8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
SMILESCCCCC1CC2N=CC1C=C2C
InChIInChI=1S/C12H19N/c1-3-4-5-10-7-12-9(2)6-11(10)8-13-12/h6,8,10-12H,3-5,7H2,1-2H3
InChIKeyVSOTWTHPOLQOFZ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds3

About 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene

8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene (PubChem CID 129282044) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
PubChem CID129282044
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
SMILESCCCCC1CC2N=CC1C=C2C
InChIInChI=1S/C12H19N/c1-3-4-5-10-7-12-9(2)6-11(10)8-13-12/h6,8,10-12H,3-5,7H2,1-2H3
InChIKeyVSOTWTHPOLQOFZ-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene (CID 129282044) is 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene is CCCCC1CC2N=CC1C=C2C.
What is the InChIKey of 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
The InChIKey is VSOTWTHPOLQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-4-5-10-7-12-9(2)6-11(10)8-13-12/h6,8,10-12H,3-5,7H2,1-2H3.
What are the key properties of 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene has a molecular weight of 177.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 129282044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).