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

C13H16BrN3O — CID 81476585

IUPAC1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C13H16BrN3O/c1-3-10(15)7-12-16-13(18-17-12)9-5-4-8(2)11(14)6-9/h4-6,10H,3,7,15H2,1-2H3
InChIKeyFDBFUEYWULZOMD-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.09
Rot. Bonds4

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

1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 81476585) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID81476585
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C13H16BrN3O/c1-3-10(15)7-12-16-13(18-17-12)9-5-4-8(2)11(14)6-9/h4-6,10H,3,7,15H2,1-2H3
InChIKeyFDBFUEYWULZOMD-UHFFFAOYSA-N
XLogP3.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 81476585) is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2ccc(C)c(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is FDBFUEYWULZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-10(15)7-12-16-13(18-17-12)9-5-4-8(2)11(14)6-9/h4-6,10H,3,7,15H2,1-2H3.
What are the key properties of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 310.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 81476585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).