2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine

C13H17BrN4O2 — CID 107525580

IUPAC2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2ncccc2Br)n1
InChIInChI=1S/C13H17BrN4O2/c1-3-7-19-8-13(2,15)12-17-11(20-18-12)10-9(14)5-4-6-16-10/h4-6H,3,7-8,15H2,1-2H3
InChIKeyARRKCYMRHNESGZ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.49
Rot. Bonds6

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

2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 107525580) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID107525580
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2ncccc2Br)n1
InChIInChI=1S/C13H17BrN4O2/c1-3-7-19-8-13(2,15)12-17-11(20-18-12)10-9(14)5-4-6-16-10/h4-6H,3,7-8,15H2,1-2H3
InChIKeyARRKCYMRHNESGZ-UHFFFAOYSA-N
XLogP2.49
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107940756
2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107983758
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637070
2-[5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637034
1-methoxy-2-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636499
2-[5-(5-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114822781
2-[5-(2-chlorofuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 106689504
2-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637045
2-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637043
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
2-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637014
2-[5-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104786458

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 107525580) is 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(-c2ncccc2Br)n1.
What is the InChIKey of 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is ARRKCYMRHNESGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-3-7-19-8-13(2,15)12-17-11(20-18-12)10-9(14)5-4-6-16-10/h4-6H,3,7-8,15H2,1-2H3.
What are the key properties of 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 341.21 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 107525580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).