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

C11H11BrClN3O — CID 62344158

IUPACN-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C11H11BrClN3O/c1-2-14-6-10-15-11(17-16-10)8-4-3-7(12)5-9(8)13/h3-5,14H,2,6H2,1H3
InChIKeyTZVWIAROOZADAR-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.26
Rot. Bonds4

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

N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 62344158) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID62344158
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC NameN-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C11H11BrClN3O/c1-2-14-6-10-15-11(17-16-10)8-4-3-7(12)5-9(8)13/h3-5,14H,2,6H2,1H3
InChIKeyTZVWIAROOZADAR-UHFFFAOYSA-N
XLogP3.26
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 104879940
N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342943
N-[[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342352
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341977
N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341778
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 107333428
N-[[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341381
1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634789
N-[[2-(5-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65288466
[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 107940651
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 62344158) is N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(-c2ccc(Br)cc2Cl)n1.
What is the InChIKey of N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is TZVWIAROOZADAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-2-14-6-10-15-11(17-16-10)8-4-3-7(12)5-9(8)13/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 316.59 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 62344158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).