1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine

C12H13BrClN3O — CID 61324411

IUPAC1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1noc(-c2cc(Br)ccc2Cl)n1
InChIInChI=1S/C12H13BrClN3O/c1-6(2)10(15)11-16-12(18-17-11)8-5-7(13)3-4-9(8)14/h3-6,10H,15H2,1-2H3
InChIKeyJQWUMDGWBLCTPD-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.81
Rot. Bonds3

About 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine

1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (PubChem CID 61324411) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
PubChem CID61324411
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1noc(-c2cc(Br)ccc2Cl)n1
InChIInChI=1S/C12H13BrClN3O/c1-6(2)10(15)11-16-12(18-17-11)8-5-7(13)3-4-9(8)14/h3-6,10H,15H2,1-2H3
InChIKeyJQWUMDGWBLCTPD-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325051
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325188
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324822
1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634789
3-(1-chloroethyl)-5-(2,4-dibromophenyl)-1,2,4-oxadiazole
CID 107939307
1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61325232
2-methyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325235
1-[5-(4-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325627
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
1-[5-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634800
1-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 107992694
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61325023

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (CID 61324411) is 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is CC(C)C(N)c1noc(-c2cc(Br)ccc2Cl)n1.
What is the InChIKey of 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is JQWUMDGWBLCTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-6(2)10(15)11-16-12(18-17-11)8-5-7(13)3-4-9(8)14/h3-6,10H,15H2,1-2H3.
What are the key properties of 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 330.61 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 61324411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).