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

C12H14BrN3O2 — CID 55065618

IUPAC2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C12H14BrN3O2/c1-14-6-5-11-15-12(18-16-11)9-7-8(17-2)3-4-10(9)13/h3-4,7,14H,5-6H2,1-2H3
InChIKeyULAJEHQWGHSZPV-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.27
Rot. Bonds5

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

2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 55065618) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID55065618
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C12H14BrN3O2/c1-14-6-5-11-15-12(18-16-11)9-7-8(17-2)3-4-10(9)13/h3-4,7,14H,5-6H2,1-2H3
InChIKeyULAJEHQWGHSZPV-UHFFFAOYSA-N
XLogP2.27
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325628
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62342099
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62343277
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324822
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634100
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
2-[5-(2-bromo-5-methoxyphenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182889
5-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742649
N-methyl-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 25220757
5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742628

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 55065618) is 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(-c2cc(OC)ccc2Br)n1.
What is the InChIKey of 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is ULAJEHQWGHSZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-14-6-5-11-15-12(18-16-11)9-7-8(17-2)3-4-10(9)13/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 312.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 55065618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).