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

C12H14BrN3O2 — CID 103083443

IUPAC(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCc1cc(Br)ccc1-c1noc([C@@H](N)[C@@H](C)O)n1
InChIInChI=1S/C12H14BrN3O2/c1-6-5-8(13)3-4-9(6)11-15-12(18-16-11)10(14)7(2)17/h3-5,7,10,17H,14H2,1-2H3/t7-,10+/m1/s1
InChIKeyGZZMFTKFZTUFMP-XCBNKYQSSA-N
MW312.17 g/mol
LogP2.19
Rot. Bonds3

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

(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 103083443) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID103083443
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCc1cc(Br)ccc1-c1noc([C@@H](N)[C@@H](C)O)n1
InChIInChI=1S/C12H14BrN3O2/c1-6-5-8(13)3-4-9(6)11-15-12(18-16-11)10(14)7(2)17/h3-5,7,10,17H,14H2,1-2H3/t7-,10+/m1/s1
InChIKeyGZZMFTKFZTUFMP-XCBNKYQSSA-N
XLogP2.19
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
1-amino-1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114876663
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 103083370
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (CID 103083443) is (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol is Cc1cc(Br)ccc1-c1noc([C@@H](N)[C@@H](C)O)n1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The InChIKey is GZZMFTKFZTUFMP-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-6-5-8(13)3-4-9(6)11-15-12(18-16-11)10(14)7(2)17/h3-5,7,10,17H,14H2,1-2H3/t7-,10+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 312.17 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol is sourced from PubChem (CID 103083443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).