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

C13H16BrN3O — CID 62826780

IUPAC1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3O/c1-3-15-9(2)8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3
InChIKeyRFVKKUVHFBVKTB-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.04
Rot. Bonds5

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

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine (PubChem CID 62826780) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
PubChem CID62826780
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3O/c1-3-15-9(2)8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3
InChIKeyRFVKKUVHFBVKTB-UHFFFAOYSA-N
XLogP3.04
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 114329262
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 106850007
N-ethyl-3-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 55203186
N-ethyl-1-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63841054
N-ethyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62827855
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
CID 63347420
3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
CID 90311133
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
CID 166260796
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106523914
N-ethyl-1-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348588
N-ethyl-5-[2-(ethylamino)propyl]-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808213

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine (CID 62826780) is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The canonical SMILES for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine is CCNC(C)Cc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The InChIKey is RFVKKUVHFBVKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-15-9(2)8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3.
What are the key properties of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine has a molecular weight of 310.19 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine is sourced from PubChem (CID 62826780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).