3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine

C12H15N3O3 — CID 55096339

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
SMILESCNc1nc(Cc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C12H15N3O3/c1-13-12-14-11(15-18-12)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7H2,1-3H3,(H,13,14,15)
InChIKeyZAXCQGSBCIBWSG-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.72
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine

3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine (PubChem CID 55096339) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
PubChem CID55096339
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
SMILESCNc1nc(Cc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C12H15N3O3/c1-13-12-14-11(15-18-12)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7H2,1-3H3,(H,13,14,15)
InChIKeyZAXCQGSBCIBWSG-UHFFFAOYSA-N
XLogP1.72
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62329655
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915242
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
CID 15995429
3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
CID 166322863
3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
CID 128995179
1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 75477955
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine (CID 55096339) is 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine is CNc1nc(Cc2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine?
The InChIKey is ZAXCQGSBCIBWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-13-12-14-11(15-18-12)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7H2,1-3H3,(H,13,14,15).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine?
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine has a molecular weight of 249.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 55096339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).