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

C13H17N3O3 — CID 62342099

IUPAC2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C13H17N3O3/c1-14-7-6-12-15-13(19-16-12)9-4-5-10(17-2)11(8-9)18-3/h4-5,8,14H,6-7H2,1-3H3
InChIKeyKMZCKTQTLJDXNT-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.52
Rot. Bonds6

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

2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 62342099) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID62342099
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C13H17N3O3/c1-14-7-6-12-15-13(19-16-12)9-4-5-10(17-2)11(8-9)18-3/h4-5,8,14H,6-7H2,1-3H3
InChIKeyKMZCKTQTLJDXNT-UHFFFAOYSA-N
XLogP1.52
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62343277
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
2-[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336066
[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61326008
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82879699
2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 55065618
4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
CID 135357506
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106754029
3-(3,4-dimethoxyphenyl)-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917207
1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone
CID 158454122
N-[[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62343759

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 62342099) is 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is KMZCKTQTLJDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-7-6-12-15-13(19-16-12)9-4-5-10(17-2)11(8-9)18-3/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 263.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 62342099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).