1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C14H17N3O3 — CID 83281006

IUPAC1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C14H17N3O3/c1-3-8(2)12(15)14-16-13(17-20-14)9-4-5-10-11(6-9)19-7-18-10/h4-6,8,12H,3,7,15H2,1-2H3
InChIKeyJASTXYIDBLQRNL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.51
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 83281006) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID83281006
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C14H17N3O3/c1-3-8(2)12(15)14-16-13(17-20-14)9-4-5-10-11(6-9)19-7-18-10/h4-6,8,12H,3,7,15H2,1-2H3
InChIKeyJASTXYIDBLQRNL-UHFFFAOYSA-N
XLogP2.51
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 83281006) is 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is JASTXYIDBLQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-8(2)12(15)14-16-13(17-20-14)9-4-5-10-11(6-9)19-7-18-10/h4-6,8,12H,3,7,15H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 83281006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).