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

C15H20BrN3O — CID 114329262

IUPAC1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1nc(-c2cc(C)c(Br)c(C)c2)no1
InChIInChI=1S/C15H20BrN3O/c1-5-17-11(4)8-13-18-15(19-20-13)12-6-9(2)14(16)10(3)7-12/h6-7,11,17H,5,8H2,1-4H3
InChIKeyJYTZYHRGNCIGLQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.66
Rot. Bonds5

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

1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine (PubChem CID 114329262) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
PubChem CID114329262
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1nc(-c2cc(C)c(Br)c(C)c2)no1
InChIInChI=1S/C15H20BrN3O/c1-5-17-11(4)8-13-18-15(19-20-13)12-6-9(2)14(16)10(3)7-12/h6-7,11,17H,5,8H2,1-4H3
InChIKeyJYTZYHRGNCIGLQ-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62826780
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114331208
4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 114329415
N-ethyl-1-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63841054
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 114329248
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
N-ethyl-5-[2-(ethylamino)propyl]-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808213
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 114329402
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 66425105
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
N-ethyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62827855

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine (CID 114329262) is 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine is CCNC(C)Cc1nc(-c2cc(C)c(Br)c(C)c2)no1.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The InChIKey is JYTZYHRGNCIGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-5-17-11(4)8-13-18-15(19-20-13)12-6-9(2)14(16)10(3)7-12/h6-7,11,17H,5,8H2,1-4H3.
What are the key properties of 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine has a molecular weight of 338.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine is sourced from PubChem (CID 114329262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).