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

C11H11BrClN3O — CID 107993085

IUPAC1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C11H11BrClN3O/c1-6(14-2)10-15-16-11(17-10)8-4-3-7(13)5-9(8)12/h3-6,14H,1-2H3
InChIKeyGMPJGWXXNYBNTC-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.43
Rot. Bonds3

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

1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 107993085) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID107993085
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C11H11BrClN3O/c1-6(14-2)10-15-16-11(17-10)8-4-3-7(13)5-9(8)12/h3-6,14H,1-2H3
InChIKeyGMPJGWXXNYBNTC-UHFFFAOYSA-N
XLogP3.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 107993085) is 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2ccc(Cl)cc2Br)o1.
What is the InChIKey of 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is GMPJGWXXNYBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-6(14-2)10-15-16-11(17-10)8-4-3-7(13)5-9(8)12/h3-6,14H,1-2H3.
What are the key properties of 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 316.59 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 107993085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).