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

C14H16BrN3O3 — CID 106950876

IUPAC3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESCOc1ccc(-c2noc(CC3COCCN3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O3/c1-19-12-3-2-9(6-11(12)15)14-17-13(21-18-14)7-10-8-20-5-4-16-10/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyJYEBKZYBZNMFMO-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.04
Rot. Bonds4

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

3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (PubChem CID 106950876) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
PubChem CID106950876
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESCOc1ccc(-c2noc(CC3COCCN3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O3/c1-19-12-3-2-9(6-11(12)15)14-17-13(21-18-14)7-10-8-20-5-4-16-10/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyJYEBKZYBZNMFMO-UHFFFAOYSA-N
XLogP2.04
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 82800313
3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 107917941
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
3-[(2-methoxy-5-methylphenyl)methyl]morpholine
CID 82286569
3-[(5-fluoro-2-methoxyphenyl)methyl]morpholine
CID 82287541
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445246

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The IUPAC name of 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (CID 106950876) is 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.
What is the SMILES notation for 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The canonical SMILES for 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is COc1ccc(-c2noc(CC3COCCN3)n2)cc1Br.
What is the InChIKey of 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The InChIKey is JYEBKZYBZNMFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-19-12-3-2-9(6-11(12)15)14-17-13(21-18-14)7-10-8-20-5-4-16-10/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine has a molecular weight of 354.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is sourced from PubChem (CID 106950876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).