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

C11H12BrN3O2 — CID 103083198

IUPAC(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1cc(Br)ccc1-c1noc([C@@H](N)CO)n1
InChIInChI=1S/C11H12BrN3O2/c1-6-4-7(12)2-3-8(6)10-14-11(17-15-10)9(13)5-16/h2-4,9,16H,5,13H2,1H3/t9-/m0/s1
InChIKeyLVTJJJJRJKJLAI-VIFPVBQESA-N
MW298.14 g/mol
LogP1.80
Rot. Bonds3

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

(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 103083198) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID103083198
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1cc(Br)ccc1-c1noc([C@@H](N)CO)n1
InChIInChI=1S/C11H12BrN3O2/c1-6-4-7(12)2-3-8(6)10-14-11(17-15-10)9(13)5-16/h2-4,9,16H,5,13H2,1H3/t9-/m0/s1
InChIKeyLVTJJJJRJKJLAI-VIFPVBQESA-N
XLogP1.80
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104916032
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
(2R)-2-amino-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915670
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
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
(2S)-2-amino-2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 103083198) is (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is Cc1cc(Br)ccc1-c1noc([C@@H](N)CO)n1.
What is the InChIKey of (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is LVTJJJJRJKJLAI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-6-4-7(12)2-3-8(6)10-14-11(17-15-10)9(13)5-16/h2-4,9,16H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 298.14 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 103083198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).