ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane

C13H27N3 — CID 143122272

IUPACethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
SMILESC1CN(C2CN3CCC2CC3)CCN1.CC
InChIInChI=1S/C11H21N3.C2H6/c1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14;1-2/h10-12H,1-9H2;1-2H3
InChIKeyMBAFFFFIFJWABQ-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.01
Rot. Bonds1

About ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane

ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane (PubChem CID 143122272) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
PubChem CID143122272
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Nameethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
SMILESC1CN(C2CN3CCC2CC3)CCN1.CC
InChIInChI=1S/C11H21N3.C2H6/c1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14;1-2/h10-12H,1-9H2;1-2H3
InChIKeyMBAFFFFIFJWABQ-UHFFFAOYSA-N
XLogP1.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 54973083
1-(1-azabicyclo[2.2.2]octan-3-yl)azetidin-3-amine
CID 65244845
1-(1-azabicyclo[2.2.2]octan-3-yl)-N,4-dimethylpiperidin-4-amine
CID 113282811
3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64945073
3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64944868
1-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrrolidin-3-yl]ethanamine
CID 103975547
2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid
CID 65062890
3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
CID 64944670
1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylpiperidin-3-amine
CID 79987335
1-cyclopentylpiperazine;ethane
CID 143559542
2-piperazin-1-ylcyclobutan-1-ol
CID 165486406
1-[(1R,2S)-2-methylcyclohexyl]piperazine
CID 796159

Frequently Asked Questions

What is the IUPAC name of ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane?
The IUPAC name of ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane (CID 143122272) is ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane is C1CN(C2CN3CCC2CC3)CCN1.CC.
What is the InChIKey of ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane?
The InChIKey is MBAFFFFIFJWABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3.C2H6/c1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14;1-2/h10-12H,1-9H2;1-2H3.
What are the key properties of ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane?
ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane has a molecular weight of 225.38 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 143122272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).