2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C12H13BrClN3O — CID 81307819

IUPAC2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C12H13BrClN3O/c1-3-12(2,15)11-16-10(18-17-11)7-4-5-8(13)9(14)6-7/h4-6H,3,15H2,1-2H3
InChIKeyLYIMCUVBBKUJSF-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.74
Rot. Bonds3

About 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 81307819) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID81307819
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C12H13BrClN3O/c1-3-12(2,15)11-16-10(18-17-11)7-4-5-8(13)9(14)6-7/h4-6H,3,15H2,1-2H3
InChIKeyLYIMCUVBBKUJSF-UHFFFAOYSA-N
XLogP3.74
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 81307819) is 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(-c2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is LYIMCUVBBKUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-3-12(2,15)11-16-10(18-17-11)7-4-5-8(13)9(14)6-7/h4-6H,3,15H2,1-2H3.
What are the key properties of 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 330.61 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 81307819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).