3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol

C13H16BrN3O2 — CID 107837393

IUPAC3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCc1cc(-c2noc(C(O)CCN)n2)cc(C)c1Br
InChIInChI=1S/C13H16BrN3O2/c1-7-5-9(6-8(2)11(7)14)12-16-13(19-17-12)10(18)3-4-15/h5-6,10,18H,3-4,15H2,1-2H3
InChIKeySDZBLJLSYKMGIT-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.50
Rot. Bonds4

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

3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 107837393) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID107837393
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCc1cc(-c2noc(C(O)CCN)n2)cc(C)c1Br
InChIInChI=1S/C13H16BrN3O2/c1-7-5-9(6-8(2)11(7)14)12-16-13(19-17-12)10(18)3-4-15/h5-6,10,18H,3-4,15H2,1-2H3
InChIKeySDZBLJLSYKMGIT-UHFFFAOYSA-N
XLogP2.50
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol with MolForge

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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
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
3-amino-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107836623
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 114329309
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136755763
(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107916279
3-amino-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 107836732
[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 114329286
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 107837393) is 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is Cc1cc(-c2noc(C(O)CCN)n2)cc(C)c1Br.
What is the InChIKey of 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is SDZBLJLSYKMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7-5-9(6-8(2)11(7)14)12-16-13(19-17-12)10(18)3-4-15/h5-6,10,18H,3-4,15H2,1-2H3.
What are the key properties of 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 326.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 107837393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).