1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine

C14H15N3O3 — CID 81164247

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
SMILESNC1(c2nc(C3COc4ccccc4O3)no2)CCC1
InChIInChI=1S/C14H15N3O3/c15-14(6-3-7-14)13-16-12(17-20-13)11-8-18-9-4-1-2-5-10(9)19-11/h1-2,4-5,11H,3,6-8,15H2
InChIKeySMTBDFNGFKVHBQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.92
Rot. Bonds2

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

1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine (PubChem CID 81164247) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
PubChem CID81164247
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
SMILESNC1(c2nc(C3COc4ccccc4O3)no2)CCC1
InChIInChI=1S/C14H15N3O3/c15-14(6-3-7-14)13-16-12(17-20-13)11-8-18-9-4-1-2-5-10(9)19-11/h1-2,4-5,11H,3,6-8,15H2
InChIKeySMTBDFNGFKVHBQ-UHFFFAOYSA-N
XLogP1.92
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine (CID 81164247) is 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine is NC1(c2nc(C3COc4ccccc4O3)no2)CCC1.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
The InChIKey is SMTBDFNGFKVHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-14(6-3-7-14)13-16-12(17-20-13)11-8-18-9-4-1-2-5-10(9)19-11/h1-2,4-5,11H,3,6-8,15H2.
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine has a molecular weight of 273.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine is sourced from PubChem (CID 81164247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).