4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H21N3O3 — CID 81084550

IUPAC4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCOCCCC(N)c1nc(C2(C)CCCO2)no1
InChIInChI=1S/C12H21N3O3/c1-12(6-4-8-17-12)11-14-10(18-15-11)9(13)5-3-7-16-2/h9H,3-8,13H2,1-2H3
InChIKeyZJONVUOKZUMWHU-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.52
Rot. Bonds6

About 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 81084550) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID81084550
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCOCCCC(N)c1nc(C2(C)CCCO2)no1
InChIInChI=1S/C12H21N3O3/c1-12(6-4-8-17-12)11-14-10(18-15-11)9(13)5-3-7-16-2/h9H,3-8,13H2,1-2H3
InChIKeyZJONVUOKZUMWHU-UHFFFAOYSA-N
XLogP1.52
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 81084550) is 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is COCCCC(N)c1nc(C2(C)CCCO2)no1.
What is the InChIKey of 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is ZJONVUOKZUMWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(6-4-8-17-12)11-14-10(18-15-11)9(13)5-3-7-16-2/h9H,3-8,13H2,1-2H3.
What are the key properties of 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 255.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 81084550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).