2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine

C12H13BrClN3O — CID 55043927

IUPAC2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2cc(Br)ccc2Cl)o1
InChIInChI=1S/C12H13BrClN3O/c1-2-15-6-5-11-16-17-12(18-11)9-7-8(13)3-4-10(9)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyNUULREMRUHKXOG-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.30
Rot. Bonds5

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

2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (PubChem CID 55043927) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
PubChem CID55043927
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2cc(Br)ccc2Cl)o1
InChIInChI=1S/C12H13BrClN3O/c1-2-15-6-5-11-16-17-12(18-11)9-7-8(13)3-4-10(9)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyNUULREMRUHKXOG-UHFFFAOYSA-N
XLogP3.30
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 55043736
2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 82891184
2-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163779
2-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62275958
2-(5-bromo-2-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 65307879
1-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163744
N-ethyl-2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 62164993
2-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 43805456
[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62070230
3-[5-(5-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 65309448
2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 113296187
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (CID 55043927) is 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is CCNCCc1nnc(-c2cc(Br)ccc2Cl)o1.
What is the InChIKey of 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The InChIKey is NUULREMRUHKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-2-15-6-5-11-16-17-12(18-11)9-7-8(13)3-4-10(9)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine has a molecular weight of 330.61 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 55043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).