[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine

C13H17N3O4 — CID 117447663

IUPAC[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOCc1c(OC)cc(-c2noc(CN)n2)cc1OC
InChIInChI=1S/C13H17N3O4/c1-17-7-9-10(18-2)4-8(5-11(9)19-3)13-15-12(6-14)20-16-13/h4-5H,6-7,14H2,1-3H3
InChIKeyPJTZVKTYVOPIEO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.36
Rot. Bonds6

About [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117447663) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117447663
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOCc1c(OC)cc(-c2noc(CN)n2)cc1OC
InChIInChI=1S/C13H17N3O4/c1-17-7-9-10(18-2)4-8(5-11(9)19-3)13-15-12(6-14)20-16-13/h4-5H,6-7,14H2,1-3H3
InChIKeyPJTZVKTYVOPIEO-UHFFFAOYSA-N
XLogP1.36
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143
[3-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117421223
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412438
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117447663) is [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is COCc1c(OC)cc(-c2noc(CN)n2)cc1OC.
What is the InChIKey of [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is PJTZVKTYVOPIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-17-7-9-10(18-2)4-8(5-11(9)19-3)13-15-12(6-14)20-16-13/h4-5H,6-7,14H2,1-3H3.
What are the key properties of [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 279.30 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117447663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).