1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C12H13Br2N3O — CID 114018605

IUPAC1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(Br)cc2Br)n1
InChIInChI=1S/C12H13Br2N3O/c1-2-8(15)6-11-16-12(18-17-11)9-4-3-7(13)5-10(9)14/h3-5,8H,2,6,15H2,1H3
InChIKeyNNCKLFPJAMHCFI-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.54
Rot. Bonds4

About 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 114018605) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID114018605
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC Name1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(Br)cc2Br)n1
InChIInChI=1S/C12H13Br2N3O/c1-2-8(15)6-11-16-12(18-17-11)9-4-3-7(13)5-10(9)14/h3-5,8H,2,6,15H2,1H3
InChIKeyNNCKLFPJAMHCFI-UHFFFAOYSA-N
XLogP3.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645547
[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 107940651
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62648040
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81476585
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65100845
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
1-[5-(4-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325627
1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81263143
3-[3-(2-aminobutyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 55101558

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 114018605) is 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2ccc(Br)cc2Br)n1.
What is the InChIKey of 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is NNCKLFPJAMHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-2-8(15)6-11-16-12(18-17-11)9-4-3-7(13)5-10(9)14/h3-5,8H,2,6,15H2,1H3.
What are the key properties of 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 375.06 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 114018605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).