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

C12H14BrN3O2 — CID 113296187

IUPAC2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2ccc(Br)cc2OC)o1
InChIInChI=1S/C12H14BrN3O2/c1-14-6-5-11-15-16-12(18-11)9-4-3-8(13)7-10(9)17-2/h3-4,7,14H,5-6H2,1-2H3
InChIKeyZOVGGNCPWZUUSI-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.27
Rot. Bonds5

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

2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 113296187) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID113296187
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2ccc(Br)cc2OC)o1
InChIInChI=1S/C12H14BrN3O2/c1-14-6-5-11-15-16-12(18-11)9-4-3-8(13)7-10(9)17-2/h3-4,7,14H,5-6H2,1-2H3
InChIKeyZOVGGNCPWZUUSI-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

N-[3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 115370031
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 115370024
2-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163424
3-[5-(5-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 65309448
2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164297
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 115370032
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044345
2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 115368709
3-methoxy-4-(5-propyl-1,3,4-oxadiazol-2-yl)aniline
CID 113452620
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 113296187) is 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(-c2ccc(Br)cc2OC)o1.
What is the InChIKey of 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is ZOVGGNCPWZUUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-14-6-5-11-15-16-12(18-11)9-4-3-8(13)7-10(9)17-2/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-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-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 113296187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).