2,5-dimethyl-1-azabicyclo[2.2.2]octane

C9H17N — CID 544934

IUPAC2,5-dimethyl-1-azabicyclo[2.2.2]octane
SMILESCC1CN2CCC1CC2C
InChIInChI=1S/C9H17N/c1-7-6-10-4-3-9(7)5-8(10)2/h7-9H,3-6H2,1-2H3
InChIKeyCOFQMXADDRFIBA-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.74
Rot. Bonds

About 2,5-dimethyl-1-azabicyclo[2.2.2]octane

2,5-dimethyl-1-azabicyclo[2.2.2]octane (PubChem CID 544934) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2,5-dimethyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,5-dimethyl-1-azabicyclo[2.2.2]octane
PubChem CID544934
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2,5-dimethyl-1-azabicyclo[2.2.2]octane
SMILESCC1CN2CCC1CC2C
InChIInChI=1S/C9H17N/c1-7-6-10-4-3-9(7)5-8(10)2/h7-9H,3-6H2,1-2H3
InChIKeyCOFQMXADDRFIBA-UHFFFAOYSA-N
XLogP1.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2,5-dimethyl-1-azabicyclo[2.2.2]octane (CID 544934) is 2,5-dimethyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2,5-dimethyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2,5-dimethyl-1-azabicyclo[2.2.2]octane is CC1CN2CCC1CC2C.
What is the InChIKey of 2,5-dimethyl-1-azabicyclo[2.2.2]octane?
The InChIKey is COFQMXADDRFIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-7-6-10-4-3-9(7)5-8(10)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-azabicyclo[2.2.2]octane?
2,5-dimethyl-1-azabicyclo[2.2.2]octane has a molecular weight of 139.24 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 544934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).