2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline

C12H15N3O2 — CID 63112617

IUPAC2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
SMILESCOCc1noc(-c2cc(C)cc(C)c2N)n1
InChIInChI=1S/C12H15N3O2/c1-7-4-8(2)11(13)9(5-7)12-14-10(6-16-3)15-17-12/h4-5H,6,13H2,1-3H3
InChIKeyVQSMUIBDEJNRTP-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.08
Rot. Bonds3

About 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline

2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline (PubChem CID 63112617) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
PubChem CID63112617
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
SMILESCOCc1noc(-c2cc(C)cc(C)c2N)n1
InChIInChI=1S/C12H15N3O2/c1-7-4-8(2)11(13)9(5-7)12-14-10(6-16-3)15-17-12/h4-5H,6,13H2,1-3H3
InChIKeyVQSMUIBDEJNRTP-UHFFFAOYSA-N
XLogP2.08
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472788
2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 55177881
2,4-dimethyl-6-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63112673
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
CID 55177691
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893
2,4-dimethyl-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82007715
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 66270093
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323958
4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 62808401
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
The IUPAC name of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline (CID 63112617) is 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline.
What is the SMILES notation for 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
The canonical SMILES for 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline is COCc1noc(-c2cc(C)cc(C)c2N)n1.
What is the InChIKey of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
The InChIKey is VQSMUIBDEJNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7-4-8(2)11(13)9(5-7)12-14-10(6-16-3)15-17-12/h4-5H,6,13H2,1-3H3.
What are the key properties of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline has a molecular weight of 233.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline is sourced from PubChem (CID 63112617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).