1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine

C12H13Br2N3O2 — CID 114375359

IUPAC1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
SMILESCCOCC(N)c1noc(-c2cc(Br)ccc2Br)n1
InChIInChI=1S/C12H13Br2N3O2/c1-2-18-6-10(15)11-16-12(19-17-11)8-5-7(13)3-4-9(8)14/h3-5,10H,2,6,15H2,1H3
InChIKeyUVHCGMGQDMWVKV-UHFFFAOYSA-N
MW391.06 g/mol
LogP3.30
Rot. Bonds5

About 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine

1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine (PubChem CID 114375359) has the molecular formula C12H13Br2N3O2 and a molecular weight of 391.06 g/mol. Its IUPAC name is 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine.

Molecular Properties

Compound Name1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
PubChem CID114375359
Molecular FormulaC12H13Br2N3O2
Molecular Weight391.06 g/mol
Exact Mass388.94
IUPAC Name1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
SMILESCCOCC(N)c1noc(-c2cc(Br)ccc2Br)n1
InChIInChI=1S/C12H13Br2N3O2/c1-2-18-6-10(15)11-16-12(19-17-11)8-5-7(13)3-4-9(8)14/h3-5,10H,2,6,15H2,1H3
InChIKeyUVHCGMGQDMWVKV-UHFFFAOYSA-N
XLogP3.30
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
The IUPAC name of 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine (CID 114375359) is 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine.
What is the SMILES notation for 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
The canonical SMILES for 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine is CCOCC(N)c1noc(-c2cc(Br)ccc2Br)n1.
What is the InChIKey of 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
The InChIKey is UVHCGMGQDMWVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2/c1-2-18-6-10(15)11-16-12(19-17-11)8-5-7(13)3-4-9(8)14/h3-5,10H,2,6,15H2,1H3.
What are the key properties of 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine has a molecular weight of 391.06 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine is sourced from PubChem (CID 114375359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).