3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole

C13H16N2O2 — CID 60718376

IUPAC3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1noc(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C13H16N2O2/c1-9(2)11-4-6-12(7-5-11)16-8-13-14-10(3)15-17-13/h4-7,9H,8H2,1-3H3
InChIKeyIBLRMJJANQDHAG-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.08
Rot. Bonds4

About 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole

3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 60718376) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID60718376
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1noc(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C13H16N2O2/c1-9(2)11-4-6-12(7-5-11)16-8-13-14-10(3)15-17-13/h4-7,9H,8H2,1-3H3
InChIKeyIBLRMJJANQDHAG-UHFFFAOYSA-N
XLogP3.08
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 43503686
1-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 61495251
4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 60879201
2-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 60627683
3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 6461904
3-(2,4-dimethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355901
(1S)-1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 78934177
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
CID 82916377
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 54931052
5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147
2-methyl-N-[[5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 79794903
[5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-2-pyridinyl]methanamine
CID 79776627

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole (CID 60718376) is 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole is Cc1noc(COc2ccc(C(C)C)cc2)n1.
What is the InChIKey of 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is IBLRMJJANQDHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)11-4-6-12(7-5-11)16-8-13-14-10(3)15-17-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole?
3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 232.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60718376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).