N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine

C14H17N3O3 — CID 65351587

IUPACN-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)16-13-15-12(17-20-13)11-8-18-9-6-4-5-7-10(9)19-11/h4-7,11H,8H2,1-3H3,(H,15,16,17)
InChIKeyDLQMJDYVSCYFBK-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.79
Rot. Bonds2

About N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine

N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine (PubChem CID 65351587) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
PubChem CID65351587
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)16-13-15-12(17-20-13)11-8-18-9-6-4-5-7-10(9)19-11/h4-7,11H,8H2,1-3H3,(H,15,16,17)
InChIKeyDLQMJDYVSCYFBK-UHFFFAOYSA-N
XLogP2.79
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81164247
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97330359
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 65351585
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 138013571
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
CID 167803822
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine (CID 65351587) is N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine is CC(C)(C)Nc1nc(C2COc3ccccc3O2)no1.
What is the InChIKey of N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine?
The InChIKey is DLQMJDYVSCYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)16-13-15-12(17-20-13)11-8-18-9-6-4-5-7-10(9)19-11/h4-7,11H,8H2,1-3H3,(H,15,16,17).
What are the key properties of N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine?
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine has a molecular weight of 275.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 65351587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).