2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C11H19N3O3 — CID 114286517

IUPAC2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2COCCO2)no1
InChIInChI=1S/C11H19N3O3/c1-2-8(6-12)5-10-13-11(14-17-10)9-7-15-3-4-16-9/h8-9H,2-7,12H2,1H3
InChIKeySTXVJRNPDVMJKK-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.68
Rot. Bonds5

About 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 114286517) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID114286517
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2COCCO2)no1
InChIInChI=1S/C11H19N3O3/c1-2-8(6-12)5-10-13-11(14-17-10)9-7-15-3-4-16-9/h8-9H,2-7,12H2,1H3
InChIKeySTXVJRNPDVMJKK-UHFFFAOYSA-N
XLogP0.68
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
CID 65353320
2-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 107924991
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 65351655
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 65353018
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072758
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 65351798
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65351704
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81065351
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81066199
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 65353537
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 65351799

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 114286517) is 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(C2COCCO2)no1.
What is the InChIKey of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is STXVJRNPDVMJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-8(6-12)5-10-13-11(14-17-10)9-7-15-3-4-16-9/h8-9H,2-7,12H2,1H3.
What are the key properties of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 241.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 114286517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).