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

C11H12BrN3O — CID 62343277

IUPAC2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H12BrN3O/c1-13-7-6-10-14-11(16-15-10)8-2-4-9(12)5-3-8/h2-5,13H,6-7H2,1H3
InChIKeyNYMQMAQHBFDMJJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.26
Rot. Bonds4

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

2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 62343277) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID62343277
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H12BrN3O/c1-13-7-6-10-14-11(16-15-10)8-2-4-9(12)5-3-8/h2-5,13H,6-7H2,1H3
InChIKeyNYMQMAQHBFDMJJ-UHFFFAOYSA-N
XLogP2.26
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 62343277) is 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is NYMQMAQHBFDMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-13-7-6-10-14-11(16-15-10)8-2-4-9(12)5-3-8/h2-5,13H,6-7H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 282.14 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 62343277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).