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

C13H16BrN3O2 — CID 106950877

IUPAC3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(-c2noc(CC(C)CN)n2)cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-8(7-15)5-12-16-13(17-19-12)9-3-4-11(18-2)10(14)6-9/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyLDXCOUOSXRUPAU-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.64
Rot. Bonds5

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

3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 106950877) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID106950877
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(-c2noc(CC(C)CN)n2)cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-8(7-15)5-12-16-13(17-19-12)9-3-4-11(18-2)10(14)6-9/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyLDXCOUOSXRUPAU-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1296165
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 106950682

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 106950877) is 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is COc1ccc(-c2noc(CC(C)CN)n2)cc1Br.
What is the InChIKey of 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is LDXCOUOSXRUPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(7-15)5-12-16-13(17-19-12)9-3-4-11(18-2)10(14)6-9/h3-4,6,8H,5,7,15H2,1-2H3.
What are the key properties of 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 326.19 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 106950877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).