1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine

C12H13N3O3 — CID 61323972

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCC(N)c1noc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C12H13N3O3/c1-7(13)11-14-12(18-15-11)8-2-3-9-10(6-8)17-5-4-16-9/h2-3,6-7H,4-5,13H2,1H3
InChIKeyKOWGVEGGBCVLCN-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.53
Rot. Bonds2

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 61323972) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID61323972
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCC(N)c1noc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C12H13N3O3/c1-7(13)11-14-12(18-15-11)8-2-3-9-10(6-8)17-5-4-16-9/h2-3,6-7H,4-5,13H2,1H3
InChIKeyKOWGVEGGBCVLCN-UHFFFAOYSA-N
XLogP1.53
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
CID 112571996
1-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326439
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 10375609
1-[5-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106754014
1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325190
1-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326230
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635074
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-amine
CID 62203853

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 61323972) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine is CC(N)c1noc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is KOWGVEGGBCVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(13)11-14-12(18-15-11)8-2-3-9-10(6-8)17-5-4-16-9/h2-3,6-7H,4-5,13H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 247.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 61323972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).