2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

C11H12BrN3O2 — CID 79463985

IUPAC2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C11H12BrN3O2/c12-9-3-1-2-8(6-9)11-14-10(17-15-11)7-16-5-4-13/h1-3,6H,4-5,7,13H2
InChIKeyZDWGZLIVSYNSGD-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.97
Rot. Bonds5

About 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 79463985) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID79463985
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C11H12BrN3O2/c12-9-3-1-2-8(6-9)11-14-10(17-15-11)7-16-5-4-13/h1-3,6H,4-5,7,13H2
InChIKeyZDWGZLIVSYNSGD-UHFFFAOYSA-N
XLogP1.97
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-aminoethoxymethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103822428
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
1-[3-[5-(2-aminoethoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]imidazolidin-2-one
CID 167965373
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655372
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9353549

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 79463985) is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is NCCOCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is ZDWGZLIVSYNSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-9-3-1-2-8(6-9)11-14-10(17-15-11)7-16-5-4-13/h1-3,6H,4-5,7,13H2.
What are the key properties of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 298.14 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 79463985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).