1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

C13H16BrN3O2 — CID 114329309

IUPAC1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCOCC(N)c1nc(-c2cc(C)c(Br)c(C)c2)no1
InChIInChI=1S/C13H16BrN3O2/c1-7-4-9(5-8(2)11(7)14)12-16-13(19-17-12)10(15)6-18-3/h4-5,10H,6,15H2,1-3H3
InChIKeyJYKQEAKEGQAUSR-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.76
Rot. Bonds4

About 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (PubChem CID 114329309) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
PubChem CID114329309
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCOCC(N)c1nc(-c2cc(C)c(Br)c(C)c2)no1
InChIInChI=1S/C13H16BrN3O2/c1-7-4-9(5-8(2)11(7)14)12-16-13(19-17-12)10(15)6-18-3/h4-5,10H,6,15H2,1-3H3
InChIKeyJYKQEAKEGQAUSR-UHFFFAOYSA-N
XLogP2.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104916032
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
2-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 81077940
[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 114329286
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
4-[5-(1-amino-2-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810007
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
2-methoxy-1-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103372783
3-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 62478427
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 114329402

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (CID 114329309) is 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is COCC(N)c1nc(-c2cc(C)c(Br)c(C)c2)no1.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The InChIKey is JYKQEAKEGQAUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7-4-9(5-8(2)11(7)14)12-16-13(19-17-12)10(15)6-18-3/h4-5,10H,6,15H2,1-3H3.
What are the key properties of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine has a molecular weight of 326.19 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is sourced from PubChem (CID 114329309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).