3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H21N5O — CID 80540143

IUPAC3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C12H21N5O/c1-9(2-3-13)12-14-11(15-18-12)10-8-16-4-6-17(10)7-5-16/h9-10H,2-8,13H2,1H3
InChIKeyVFRIHKSHPVXXHW-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.19
Rot. Bonds4

About 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80540143) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80540143
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C12H21N5O/c1-9(2-3-13)12-14-11(15-18-12)10-8-16-4-6-17(10)7-5-16/h9-10H,2-8,13H2,1H3
InChIKeyVFRIHKSHPVXXHW-UHFFFAOYSA-N
XLogP0.19
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81084258
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 79959615
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 79974799
3-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539976
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79961527
cyclohexyl-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 79959997
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79974463
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539926
5-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 79959602
N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 79969276
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79974802

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80540143) is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(CCN)c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is VFRIHKSHPVXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9(2-3-13)12-14-11(15-18-12)10-8-16-4-6-17(10)7-5-16/h9-10H,2-8,13H2,1H3.
What are the key properties of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80540143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).