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

C13H15BrClN3O — CID 115565639

IUPAC1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C13H15BrClN3O/c1-2-3-4-11(16)13-17-12(18-19-13)8-5-6-10(15)9(14)7-8/h5-7,11H,2-4,16H2,1H3
InChIKeyQTSXJVSFCMAFTM-UHFFFAOYSA-N
MW344.64 g/mol
LogP4.34
Rot. Bonds5

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

1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 115565639) 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]pentan-1-amine.

Molecular Properties

Compound Name1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID115565639
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C13H15BrClN3O/c1-2-3-4-11(16)13-17-12(18-19-13)8-5-6-10(15)9(14)7-8/h5-7,11H,2-4,16H2,1H3
InChIKeyQTSXJVSFCMAFTM-UHFFFAOYSA-N
XLogP4.34
TPSA64.94 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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
(1S)-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144899
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
(1S)-2-amino-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837210
(1S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145066
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 107992698
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145026
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104881068

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 115565639) is 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCCC(N)c1nc(-c2ccc(Cl)c(Br)c2)no1.
What is the InChIKey of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is QTSXJVSFCMAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-2-3-4-11(16)13-17-12(18-19-13)8-5-6-10(15)9(14)7-8/h5-7,11H,2-4,16H2,1H3.
What are the key properties of 1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 344.64 g/mol, XLogP of 4.34, 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]pentan-1-amine is sourced from PubChem (CID 115565639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).