2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine

C14H18BrN3O — CID 63559733

IUPAC2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(-c2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3O/c1-4-12(16-3)9(2)14-17-13(18-19-14)10-7-5-6-8-11(10)15/h5-9,12,16H,4H2,1-3H3
InChIKeySPUXQMBLMUCCLS-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.60
Rot. Bonds5

About 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (PubChem CID 63559733) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
PubChem CID63559733
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(-c2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3O/c1-4-12(16-3)9(2)14-17-13(18-19-14)10-7-5-6-8-11(10)15/h5-9,12,16H,4H2,1-3H3
InChIKeySPUXQMBLMUCCLS-UHFFFAOYSA-N
XLogP3.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55200898
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107282889
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N,4-dimethylpentan-2-amine
CID 63350687
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
CID 107915847
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63561258
(2R)-2-amino-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915670
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884713
N-methyl-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63559720
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 63560287

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (CID 63559733) is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is CCC(NC)C(C)c1nc(-c2ccccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The InChIKey is SPUXQMBLMUCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-12(16-3)9(2)14-17-13(18-19-14)10-7-5-6-8-11(10)15/h5-9,12,16H,4H2,1-3H3.
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine has a molecular weight of 324.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is sourced from PubChem (CID 63559733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).