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

C12H14BrN3O2 — CID 115370032

IUPAC1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2ccc(Br)cc2OC)o1
InChIInChI=1S/C12H14BrN3O2/c1-7(14-2)11-15-16-12(18-11)9-5-4-8(13)6-10(9)17-3/h4-7,14H,1-3H3
InChIKeyQKWCENHZBRDYNB-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.79
Rot. Bonds4

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

1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 115370032) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID115370032
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2ccc(Br)cc2OC)o1
InChIInChI=1S/C12H14BrN3O2/c1-7(14-2)11-15-16-12(18-11)9-5-4-8(13)6-10(9)17-3/h4-7,14H,1-3H3
InChIKeyQKWCENHZBRDYNB-UHFFFAOYSA-N
XLogP2.79
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 115368709
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684
1-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163744
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 115370024
2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 113296187
1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 107993085
1-[5-(2-bromo-5-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 81117716
1-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164952
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
1-[5-(4-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035148
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 104784686

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 115370032) is 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2ccc(Br)cc2OC)o1.
What is the InChIKey of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is QKWCENHZBRDYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7(14-2)11-15-16-12(18-11)9-5-4-8(13)6-10(9)17-3/h4-7,14H,1-3H3.
What are the key properties of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 312.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 115370032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).