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

C₁₁H₁₂ClN₃O₃ — CID 117427190

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 CID: 117427190
• Molecular Formula: C₁₁H₁₂ClN₃O₃
• Molecular Weight: 269.69 g/mol
• Exact Mass: 269.06
• IUPAC Name: [3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
• SMILES: COc1ccc(-c2noc(CN)n2)c(Cl)c1OC
• InChI: 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
• InChIKey: SFGNEHXQFGTNCQ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.69
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 117427190 — identifiers, structure, computed properties (public domain)

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