3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene

C11H19N — CID 20805037

IUPAC3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene
SMILESCC(C)N1C2C=CC(CC2)C1C
InChIInChI=1S/C11H19N/c1-8(2)12-9(3)10-4-6-11(12)7-5-10/h4,6,8-11H,5,7H2,1-3H3
InChIKeyPOMKMKCYAWTYAS-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.43
Rot. Bonds1

About 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene

3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene (PubChem CID 20805037) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene
PubChem CID20805037
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene
SMILESCC(C)N1C2C=CC(CC2)C1C
InChIInChI=1S/C11H19N/c1-8(2)12-9(3)10-4-6-11(12)7-5-10/h4,6,8-11H,5,7H2,1-3H3
InChIKeyPOMKMKCYAWTYAS-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.43
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 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene (CID 20805037) is 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene is CC(C)N1C2C=CC(CC2)C1C.
What is the InChIKey of 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene?
The InChIKey is POMKMKCYAWTYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-8(2)12-9(3)10-4-6-11(12)7-5-10/h4,6,8-11H,5,7H2,1-3H3.
What are the key properties of 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene?
3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene has a molecular weight of 165.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 20805037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).