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

C13H16BrN3O2 — CID 106950836

IUPAC4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCOc1ccc(-c2noc(CCC(C)N)n2)cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-8(15)3-6-12-16-13(17-19-12)9-4-5-11(18-2)10(14)7-9/h4-5,7-8H,3,6,15H2,1-2H3
InChIKeyGXTSWYJWMRTKTL-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.79
Rot. Bonds5

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

4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 106950836) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID106950836
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCOc1ccc(-c2noc(CCC(C)N)n2)cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-8(15)3-6-12-16-13(17-19-12)9-4-5-11(18-2)10(14)7-9/h4-5,7-8H,3,6,15H2,1-2H3
InChIKeyGXTSWYJWMRTKTL-UHFFFAOYSA-N
XLogP2.79
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 106950682
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 106950836) is 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is COc1ccc(-c2noc(CCC(C)N)n2)cc1Br.
What is the InChIKey of 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is GXTSWYJWMRTKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(15)3-6-12-16-13(17-19-12)9-4-5-11(18-2)10(14)7-9/h4-5,7-8H,3,6,15H2,1-2H3.
What are the key properties of 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 326.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 106950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).