[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C10H10BrN3O — CID 82487508

IUPAC[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1ccc(-c2noc(CN)n2)cc1Br
InChIInChI=1S/C10H10BrN3O/c1-6-2-3-7(4-8(6)11)10-13-9(5-12)15-14-10/h2-4H,5,12H2,1H3
InChIKeyZWRZEEDTTYEBLO-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.27
Rot. Bonds2

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

[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 82487508) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID82487508
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1ccc(-c2noc(CN)n2)cc1Br
InChIInChI=1S/C10H10BrN3O/c1-6-2-3-7(4-8(6)11)10-13-9(5-12)15-14-10/h2-4H,5,12H2,1H3
InChIKeyZWRZEEDTTYEBLO-UHFFFAOYSA-N
XLogP2.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 107916389
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 107916355
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104881027
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117499167
[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117482941
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 82487508) is [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1ccc(-c2noc(CN)n2)cc1Br.
What is the InChIKey of [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is ZWRZEEDTTYEBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-6-2-3-7(4-8(6)11)10-13-9(5-12)15-14-10/h2-4H,5,12H2,1H3.
What are the key properties of [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 268.11 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 82487508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).