[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C13H17N3O3 — CID 117412438

IUPAC[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCc1cc(OC)c(-c2noc(CN)n2)cc1OC
InChIInChI=1S/C13H17N3O3/c1-4-8-5-11(18-3)9(6-10(8)17-2)13-15-12(7-14)19-16-13/h5-6H,4,7,14H2,1-3H3
InChIKeyMILAXEHVXYOLNV-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.77
Rot. Bonds5

About [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117412438) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117412438
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCc1cc(OC)c(-c2noc(CN)n2)cc1OC
InChIInChI=1S/C13H17N3O3/c1-4-8-5-11(18-3)9(6-10(8)17-2)13-15-12(7-14)19-16-13/h5-6H,4,7,14H2,1-3H3
InChIKeyMILAXEHVXYOLNV-UHFFFAOYSA-N
XLogP1.77
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,5-dimethoxy-4-propylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444257
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde
CID 117412054
[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
[3-(5-methoxy-1-methylindol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117399233
[3-(6-ethyl-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412430
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117421223
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117412438) is [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is CCc1cc(OC)c(-c2noc(CN)n2)cc1OC.
What is the InChIKey of [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is MILAXEHVXYOLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-8-5-11(18-3)9(6-10(8)17-2)13-15-12(7-14)19-16-13/h5-6H,4,7,14H2,1-3H3.
What are the key properties of [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 263.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117412438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).