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

C13H16BrN3O3 — CID 104634100

IUPAC1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
SMILESCCOCC(N)c1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C13H16BrN3O3/c1-3-19-7-11(15)12-16-13(20-17-12)9-6-8(18-2)4-5-10(9)14/h4-6,11H,3,7,15H2,1-2H3
InChIKeyUYOMVEBUNNLVTK-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.54
Rot. Bonds6

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

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine (PubChem CID 104634100) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine.

Molecular Properties

Compound Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
PubChem CID104634100
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
SMILESCCOCC(N)c1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C13H16BrN3O3/c1-3-19-7-11(15)12-16-13(20-17-12)9-6-8(18-2)4-5-10(9)14/h4-6,11H,3,7,15H2,1-2H3
InChIKeyUYOMVEBUNNLVTK-UHFFFAOYSA-N
XLogP2.54
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325628
1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 114375359
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324822
1-[5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633813
1-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634129
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
2-ethoxy-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634109
2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 55065618
2-ethoxy-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113435421
2-ethoxy-1-[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633923
2-ethoxy-1-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104639551

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
The IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine (CID 104634100) is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine.
What is the SMILES notation for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
The canonical SMILES for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine is CCOCC(N)c1noc(-c2cc(OC)ccc2Br)n1.
What is the InChIKey of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
The InChIKey is UYOMVEBUNNLVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-3-19-7-11(15)12-16-13(20-17-12)9-6-8(18-2)4-5-10(9)14/h4-6,11H,3,7,15H2,1-2H3.
What are the key properties of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine?
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine has a molecular weight of 342.19 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine is sourced from PubChem (CID 104634100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).