3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole

C13H16N2O2 — CID 113219733

IUPAC3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCCC(C)c1ccc(OCc2ncon2)cc1
InChIInChI=1S/C13H16N2O2/c1-3-10(2)11-4-6-12(7-5-11)16-8-13-14-9-17-15-13/h4-7,9-10H,3,8H2,1-2H3
InChIKeyZGOUFGFJRJUIOT-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.16
Rot. Bonds5

About 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole

3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 113219733) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID113219733
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCCC(C)c1ccc(OCc2ncon2)cc1
InChIInChI=1S/C13H16N2O2/c1-3-10(2)11-4-6-12(7-5-11)16-8-13-14-9-17-15-13/h4-7,9-10H,3,8H2,1-2H3
InChIKeyZGOUFGFJRJUIOT-UHFFFAOYSA-N
XLogP3.16
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
3-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 60701107
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one
CID 28782356
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
6-[(4-butan-2-ylphenoxy)methyl]-N-methylpyridin-2-amine
CID 107668066
1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene
CID 139652394
N-(1,2,4-oxadiazol-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 106392553
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
2-[(4-butan-2-ylphenoxy)methyl]-1-(difluoromethyl)imidazole
CID 103606232

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole (CID 113219733) is 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole is CCC(C)c1ccc(OCc2ncon2)cc1.
What is the InChIKey of 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is ZGOUFGFJRJUIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-10(2)11-4-6-12(7-5-11)16-8-13-14-9-17-15-13/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 232.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 113219733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).