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

C13H16BrN3O — CID 61325265

IUPAC2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C13H16BrN3O/c1-4-13(3,15)12-16-11(18-17-12)10-6-5-9(14)7-8(10)2/h5-7H,4,15H2,1-3H3
InChIKeyPOCWMYWIECINQD-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.39
Rot. Bonds3

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

2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 61325265) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID61325265
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C13H16BrN3O/c1-4-13(3,15)12-16-11(18-17-12)10-6-5-9(14)7-8(10)2/h5-7H,4,15H2,1-3H3
InChIKeyPOCWMYWIECINQD-UHFFFAOYSA-N
XLogP3.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.39
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-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 61325265) is 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(-c2ccc(Br)cc2C)n1.
What is the InChIKey of 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is POCWMYWIECINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-4-13(3,15)12-16-11(18-17-12)10-6-5-9(14)7-8(10)2/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 310.19 g/mol, XLogP of 3.39, 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-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 61325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).