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

C15H20BrN3O — CID 103084080

IUPAC3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
SMILESCCC(c1nc(-c2ccc(Br)cc2C)no1)C(C)NC
InChIInChI=1S/C15H20BrN3O/c1-5-12(10(3)17-4)15-18-14(19-20-15)13-7-6-11(16)8-9(13)2/h6-8,10,12,17H,5H2,1-4H3
InChIKeyWOSVAICPQSEGFK-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.91
Rot. Bonds5

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

3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine (PubChem CID 103084080) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine.

Molecular Properties

Compound Name3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
PubChem CID103084080
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
SMILESCCC(c1nc(-c2ccc(Br)cc2C)no1)C(C)NC
InChIInChI=1S/C15H20BrN3O/c1-5-12(10(3)17-4)15-18-14(19-20-15)13-7-6-11(16)8-9(13)2/h6-8,10,12,17H,5H2,1-4H3
InChIKeyWOSVAICPQSEGFK-UHFFFAOYSA-N
XLogP3.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348340
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352155
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
N-methyl-3-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 114878940
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
The IUPAC name of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine (CID 103084080) is 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine.
What is the SMILES notation for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
The canonical SMILES for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine is CCC(c1nc(-c2ccc(Br)cc2C)no1)C(C)NC.
What is the InChIKey of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
The InChIKey is WOSVAICPQSEGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-5-12(10(3)17-4)15-18-14(19-20-15)13-7-6-11(16)8-9(13)2/h6-8,10,12,17H,5H2,1-4H3.
What are the key properties of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine has a molecular weight of 338.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine is sourced from PubChem (CID 103084080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).