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

C14H18BrN3O — CID 115430523

IUPAC2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3O/c1-3-14(4-2,9-16)13-17-12(18-19-13)10-5-7-11(15)8-6-10/h5-8H,3-4,9,16H2,1-2H3
InChIKeyGIBMTPBPBMWVBP-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.52
Rot. Bonds5

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

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (PubChem CID 115430523) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
PubChem CID115430523
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3O/c1-3-14(4-2,9-16)13-17-12(18-19-13)10-5-7-11(15)8-6-10/h5-8H,3-4,9,16H2,1-2H3
InChIKeyGIBMTPBPBMWVBP-UHFFFAOYSA-N
XLogP3.52
TPSA64.94 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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430625
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267111
2-ethyl-2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 113308674
2-ethyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430528
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798935
2-ethyl-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 113308657
ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472004
2-ethyl-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430648
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 62488715
2-ethyl-2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430636
2-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430644
2-ethyl-2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 137012523

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (CID 115430523) is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The canonical SMILES for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is CCC(CC)(CN)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The InChIKey is GIBMTPBPBMWVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-14(4-2,9-16)13-17-12(18-19-13)10-5-7-11(15)8-6-10/h5-8H,3-4,9,16H2,1-2H3.
What are the key properties of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is sourced from PubChem (CID 115430523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).