4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C12H21N3O2 — CID 114211243

IUPAC4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC(C)(C)CCc1noc(C2COCC2N)n1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)5-4-10-14-11(17-15-10)8-6-16-7-9(8)13/h8-9H,4-7,13H2,1-3H3
InChIKeyICLWECWJNMEKQI-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.49
Rot. Bonds3

About 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 114211243) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID114211243
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC(C)(C)CCc1noc(C2COCC2N)n1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)5-4-10-14-11(17-15-10)8-6-16-7-9(8)13/h8-9H,4-7,13H2,1-3H3
InChIKeyICLWECWJNMEKQI-UHFFFAOYSA-N
XLogP1.49
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 114211243) is 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CC(C)(C)CCc1noc(C2COCC2N)n1.
What is the InChIKey of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is ICLWECWJNMEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)5-4-10-14-11(17-15-10)8-6-16-7-9(8)13/h8-9H,4-7,13H2,1-3H3.
What are the key properties of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 239.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 114211243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).