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

C13H15BrClN3O — CID 115568616

IUPAC1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(-c2ccc(Cl)c(Br)c2)no1)NC
InChIInChI=1S/C13H15BrClN3O/c1-3-9(16-2)7-12-17-13(18-19-12)8-4-5-11(15)10(14)6-8/h4-6,9,16H,3,7H2,1-2H3
InChIKeyKSAMVWXPVHMDNI-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.69
Rot. Bonds5

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

1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 115568616) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID115568616
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(-c2ccc(Cl)c(Br)c2)no1)NC
InChIInChI=1S/C13H15BrClN3O/c1-3-9(16-2)7-12-17-13(18-19-12)8-4-5-11(15)10(14)6-8/h4-6,9,16H,3,7H2,1-2H3
InChIKeyKSAMVWXPVHMDNI-UHFFFAOYSA-N
XLogP3.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114331208
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63349041
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
1-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348720
N-[2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 115565619
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348390
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113337370
3-(3-bromo-4-chlorophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 115568404
3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115565665
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 115568616) is 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CCC(Cc1nc(-c2ccc(Cl)c(Br)c2)no1)NC.
What is the InChIKey of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is KSAMVWXPVHMDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-3-9(16-2)7-12-17-13(18-19-12)8-4-5-11(15)10(14)6-8/h4-6,9,16H,3,7H2,1-2H3.
What are the key properties of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 344.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 115568616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).