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

C12H13BrClN3O — CID 115565472

IUPAC2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)(C)c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C12H13BrClN3O/c1-12(2,15-3)11-16-10(17-18-11)7-4-5-9(14)8(13)6-7/h4-6,15H,1-3H3
InChIKeyASNXTLKRUVSWOV-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.61
Rot. Bonds3

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

2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (PubChem CID 115565472) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
PubChem CID115565472
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)(C)c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C12H13BrClN3O/c1-12(2,15-3)11-16-10(17-18-11)7-4-5-9(14)8(13)6-7/h4-6,15H,1-3H3
InChIKeyASNXTLKRUVSWOV-UHFFFAOYSA-N
XLogP3.61
TPSA50.95 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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115565665
3-[5-[2-(methylamino)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921186
3-(3-bromo-4-chlorophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 115568404
N-[2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 115565619
N-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 62817975
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
3-(3-bromo-4-chlorophenyl)-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 113337349
3-(3-bromo-4-chlorophenyl)-5-ethenyl-1,2,4-oxadiazole
CID 115565464
5-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706897
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 115568616
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 81491826
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 107916312

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The IUPAC name of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (CID 115565472) is 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The canonical SMILES for 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is CNC(C)(C)c1nc(-c2ccc(Cl)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The InChIKey is ASNXTLKRUVSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-12(2,15-3)11-16-10(17-18-11)7-4-5-9(14)8(13)6-7/h4-6,15H,1-3H3.
What are the key properties of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine has a molecular weight of 330.61 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 115565472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).