1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C12H14BrN3O2 — CID 61325628

IUPAC1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C12H14BrN3O2/c1-3-10(14)11-15-12(18-16-11)8-6-7(17-2)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3
InChIKeyHHTXRUGLTLRRSR-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.92
Rot. Bonds4

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

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 61325628) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID61325628
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C12H14BrN3O2/c1-3-10(14)11-15-12(18-16-11)8-6-7(17-2)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3
InChIKeyHHTXRUGLTLRRSR-UHFFFAOYSA-N
XLogP2.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634100
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324822
1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 114375359
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323783
2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 55065618
1-[5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633813
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107983725
1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323572
1-[5-(4-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325627
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61326237

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 61325628) is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCC(N)c1noc(-c2cc(OC)ccc2Br)n1.
What is the InChIKey of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is HHTXRUGLTLRRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-10(14)11-15-12(18-16-11)8-6-7(17-2)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3.
What are the key properties of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 312.17 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 61325628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).