1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C13H15Br2N3O2 — CID 107974498

IUPAC1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2cc(Br)cc(Br)c2)n1
InChIInChI=1S/C13H15Br2N3O2/c1-2-3-19-7-11(16)12-17-13(20-18-12)8-4-9(14)6-10(15)5-8/h4-6,11H,2-3,7,16H2,1H3
InChIKeyBKXCYRHVEURDTF-UHFFFAOYSA-N
MW405.09 g/mol
LogP3.69
Rot. Bonds6

About 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 107974498) has the molecular formula C13H15Br2N3O2 and a molecular weight of 405.09 g/mol. Its IUPAC name is 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID107974498
Molecular FormulaC13H15Br2N3O2
Molecular Weight405.09 g/mol
Exact Mass402.95
IUPAC Name1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2cc(Br)cc(Br)c2)n1
InChIInChI=1S/C13H15Br2N3O2/c1-2-3-19-7-11(16)12-17-13(20-18-12)8-4-9(14)6-10(15)5-8/h4-6,11H,2-3,7,16H2,1H3
InChIKeyBKXCYRHVEURDTF-UHFFFAOYSA-N
XLogP3.69
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 53.69
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

1-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634479
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634300
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634361
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634413
1-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634129
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 107974503
1-[5-(3-ethyl-1-methylpyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634499
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634404
1-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634412
1-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 107940732

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 107974498) is 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(-c2cc(Br)cc(Br)c2)n1.
What is the InChIKey of 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is BKXCYRHVEURDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O2/c1-2-3-19-7-11(16)12-17-13(20-18-12)8-4-9(14)6-10(15)5-8/h4-6,11H,2-3,7,16H2,1H3.
What are the key properties of 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 405.09 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 107974498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).