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

C12H23NO2 — CID 58827463

IUPAC7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCN1CC2(CC)COC1(C)OC2
InChIInChI=1S/C12H23NO2/c1-4-6-7-13-8-12(5-2)9-14-11(13,3)15-10-12/h4-10H2,1-3H3
InChIKeyWZKFVIZHXDPEFA-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds4

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

7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 58827463) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID58827463
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCN1CC2(CC)COC1(C)OC2
InChIInChI=1S/C12H23NO2/c1-4-6-7-13-8-12(5-2)9-14-11(13,3)15-10-12/h4-10H2,1-3H3
InChIKeyWZKFVIZHXDPEFA-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 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 58827463) is 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCCCN1CC2(CC)COC1(C)OC2.
What is the InChIKey of 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is WZKFVIZHXDPEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-7-13-8-12(5-2)9-14-11(13,3)15-10-12/h4-10H2,1-3H3.
What are the key properties of 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
7-butyl-4-ethyl-1-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 7-butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58827463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).