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

C11H12ClN3O3 — CID 117427190

IUPAC[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1ccc(-c2noc(CN)n2)c(Cl)c1OC
InChIInChI=1S/C11H12ClN3O3/c1-16-7-4-3-6(9(12)10(7)17-2)11-14-8(5-13)18-15-11/h3-4H,5,13H2,1-2H3
InChIKeySFGNEHXQFGTNCQ-UHFFFAOYSA-N
MW269.69 g/mol
LogP1.87
Rot. Bonds4

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

[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117427190) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117427190
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1ccc(-c2noc(CN)n2)c(Cl)c1OC
InChIInChI=1S/C11H12ClN3O3/c1-16-7-4-3-6(9(12)10(7)17-2)11-14-8(5-13)18-15-11/h3-4H,5,13H2,1-2H3
InChIKeySFGNEHXQFGTNCQ-UHFFFAOYSA-N
XLogP1.87
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-(2-chloro-3-methoxy-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117387064
[3-(6-ethyl-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412430
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117455960
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150
[3-(3-chloro-6-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397354

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117427190) is [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1ccc(-c2noc(CN)n2)c(Cl)c1OC.
What is the InChIKey of [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is SFGNEHXQFGTNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-16-7-4-3-6(9(12)10(7)17-2)11-14-8(5-13)18-15-11/h3-4H,5,13H2,1-2H3.
What are the key properties of [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 269.69 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117427190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).