[3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine

C13H17N3O2 — CID 114218113

IUPAC[3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(C)c(C)c(OCc2noc(CN)n2)c1
InChIInChI=1S/C13H17N3O2/c1-8-4-9(2)10(3)11(5-8)17-7-12-15-13(6-14)18-16-12/h4-5H,6-7,14H2,1-3H3
InChIKeyOPIRBXIAUQLIOA-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.03
Rot. Bonds4

About [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 114218113) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID114218113
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(C)c(C)c(OCc2noc(CN)n2)c1
InChIInChI=1S/C13H17N3O2/c1-8-4-9(2)10(3)11(5-8)17-7-12-15-13(6-14)18-16-12/h4-5H,6-7,14H2,1-3H3
InChIKeyOPIRBXIAUQLIOA-UHFFFAOYSA-N
XLogP2.03
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-naphthalen-2-yl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692396
5-(3-fluorophenyl)-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692370
[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-methylphenyl]methanamine
CID 63322856
[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 51051991
4-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-2-amine
CID 43137911
1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-methylphenyl]ethanamine
CID 63640960
2-chloro-5-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazole
CID 79764739
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3,5-dimethylbenzenesulfonamide
CID 82917133
5-(furan-2-yl)-3-[(2,3,5-trimethylphenoxy)methyl]-1,2-oxazole
CID 112797313
4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 100802328
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
3-[(2-bromo-4-methylphenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 54959293

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 114218113) is [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine is Cc1cc(C)c(C)c(OCc2noc(CN)n2)c1.
What is the InChIKey of [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is OPIRBXIAUQLIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-4-9(2)10(3)11(5-8)17-7-12-15-13(6-14)18-16-12/h4-5H,6-7,14H2,1-3H3.
What are the key properties of [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 247.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 114218113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).