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

C13H15BrClN3O — CID 115565665

IUPAC3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)(CC)c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C13H15BrClN3O/c1-3-13(16,4-2)12-17-11(18-19-12)8-5-6-10(15)9(14)7-8/h5-7H,3-4,16H2,1-2H3
InChIKeyWVQQDYQKPYJOOF-UHFFFAOYSA-N
MW344.64 g/mol
LogP4.13
Rot. Bonds4

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

3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 115565665) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID115565665
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)(CC)c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C13H15BrClN3O/c1-3-13(16,4-2)12-17-11(18-19-12)8-5-6-10(15)9(14)7-8/h5-7H,3-4,16H2,1-2H3
InChIKeyWVQQDYQKPYJOOF-UHFFFAOYSA-N
XLogP4.13
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115565472
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 81491734
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 114329402
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
3-(3-bromo-4-chlorophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 115568404
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
3-(3-phenyl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 79804455
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 81491826
(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 107916312
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
(1S)-2-amino-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837210

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 115565665) is 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(N)(CC)c1nc(-c2ccc(Cl)c(Br)c2)no1.
What is the InChIKey of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is WVQQDYQKPYJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-3-13(16,4-2)12-17-11(18-19-12)8-5-6-10(15)9(14)7-8/h5-7H,3-4,16H2,1-2H3.
What are the key properties of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 344.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 115565665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).