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

C11H12BrN3O2 — CID 107916279

IUPAC(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1ccc(-c2noc([C@@H](O)CN)n2)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-6-2-3-7(4-8(6)12)10-14-11(17-15-10)9(16)5-13/h2-4,9,16H,5,13H2,1H3/t9-/m0/s1
InChIKeyYOQZCODPPJOQPE-VIFPVBQESA-N
MW298.14 g/mol
LogP1.80
Rot. Bonds3

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

(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 107916279) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID107916279
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1ccc(-c2noc([C@@H](O)CN)n2)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-6-2-3-7(4-8(6)12)10-14-11(17-15-10)9(16)5-13/h2-4,9,16H,5,13H2,1H3/t9-/m0/s1
InChIKeyYOQZCODPPJOQPE-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

(1S)-2-amino-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837210
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 104881013
3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 107916206
2-amino-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167316
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
2-amino-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167737
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 107916283
(1S)-2-amino-1-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837133
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393

Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 107916279) is (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is Cc1ccc(-c2noc([C@@H](O)CN)n2)cc1Br.
What is the InChIKey of (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is YOQZCODPPJOQPE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-6-2-3-7(4-8(6)12)10-14-11(17-15-10)9(16)5-13/h2-4,9,16H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-2-amino-1-[3-(3-bromo-4-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 (1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 107916279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).