6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol

C11H12BrN3O2 — CID 136966332

IUPAC6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
SMILESCc1cc(-c2noc(CN)n2)c(O)c(Br)c1C
InChIInChI=1S/C11H12BrN3O2/c1-5-3-7(10(16)9(12)6(5)2)11-14-8(4-13)17-15-11/h3,16H,4,13H2,1-2H3
InChIKeyMJXJHSVMGZLEIN-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.28
Rot. Bonds2

About 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol

6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol (PubChem CID 136966332) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
PubChem CID136966332
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
SMILESCc1cc(-c2noc(CN)n2)c(O)c(Br)c1C
InChIInChI=1S/C11H12BrN3O2/c1-5-3-7(10(16)9(12)6(5)2)11-14-8(4-13)17-15-11/h3,16H,4,13H2,1-2H3
InChIKeyMJXJHSVMGZLEIN-UHFFFAOYSA-N
XLogP2.28
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
CID 136952236
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol
CID 136928767
[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117496669
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-ethylphenol
CID 136942298
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol?
The IUPAC name of 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol (CID 136966332) is 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol.
What is the SMILES notation for 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol?
The canonical SMILES for 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol is Cc1cc(-c2noc(CN)n2)c(O)c(Br)c1C.
What is the InChIKey of 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol?
The InChIKey is MJXJHSVMGZLEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-5-3-7(10(16)9(12)6(5)2)11-14-8(4-13)17-15-11/h3,16H,4,13H2,1-2H3.
What are the key properties of 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol?
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol has a molecular weight of 298.14 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol is sourced from PubChem (CID 136966332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).