1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C12H23NO2 — CID 71211426

IUPAC1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCC12OCC(CC)(CO1)CN2C
InChIInChI=1S/C12H23NO2/c1-4-6-7-12-13(3)8-11(5-2,9-14-12)10-15-12/h4-10H2,1-3H3
InChIKeyINRHXZRBAAZPOX-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds4

About 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 71211426) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID71211426
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCC12OCC(CC)(CO1)CN2C
InChIInChI=1S/C12H23NO2/c1-4-6-7-12-13(3)8-11(5-2,9-14-12)10-15-12/h4-10H2,1-3H3
InChIKeyINRHXZRBAAZPOX-UHFFFAOYSA-N
XLogP2.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 71211426) is 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCCCC12OCC(CC)(CO1)CN2C.
What is the InChIKey of 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is INRHXZRBAAZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-7-12-13(3)8-11(5-2,9-14-12)10-15-12/h4-10H2,1-3H3.
What are the key properties of 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 213.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 71211426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).