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

C15H20BrN3O2 — CID 107983758

IUPAC2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2cccc(C)c2Br)n1
InChIInChI=1S/C15H20BrN3O2/c1-4-8-20-9-15(3,17)14-18-13(21-19-14)11-7-5-6-10(2)12(11)16/h5-7H,4,8-9,17H2,1-3H3
InChIKeyVAUODSBWLABNMH-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.41
Rot. Bonds6

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

2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 107983758) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID107983758
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2cccc(C)c2Br)n1
InChIInChI=1S/C15H20BrN3O2/c1-4-8-20-9-15(3,17)14-18-13(21-19-14)11-7-5-6-10(2)12(11)16/h5-7H,4,8-9,17H2,1-3H3
InChIKeyVAUODSBWLABNMH-UHFFFAOYSA-N
XLogP3.41
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
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-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-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104636965
2-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107525580
2-[5-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104786458
1-ethoxy-2-[5-(2-ethylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636821

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 107983758) is 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(-c2cccc(C)c2Br)n1.
What is the InChIKey of 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is VAUODSBWLABNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-4-8-20-9-15(3,17)14-18-13(21-19-14)11-7-5-6-10(2)12(11)16/h5-7H,4,8-9,17H2,1-3H3.
What are the key properties of 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 354.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 107983758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).