3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline

C14H17N3O2 — CID 107925065

IUPAC3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCC1(C)CC1c1noc(COc2cccc(N)c2)n1
InChIInChI=1S/C14H17N3O2/c1-14(2)7-11(14)13-16-12(19-17-13)8-18-10-5-3-4-9(15)6-10/h3-6,11H,7-8,15H2,1-2H3
InChIKeyHSTRUFUXUCMUML-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.74
Rot. Bonds4

About 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline

3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 107925065) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID107925065
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCC1(C)CC1c1noc(COc2cccc(N)c2)n1
InChIInChI=1S/C14H17N3O2/c1-14(2)7-11(14)13-16-12(19-17-13)8-18-10-5-3-4-9(15)6-10/h3-6,11H,7-8,15H2,1-2H3
InChIKeyHSTRUFUXUCMUML-UHFFFAOYSA-N
XLogP2.74
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.74
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

3-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 65389709
3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 30029423
3-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65415707
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029378
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65134780
3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 116703092
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
CID 54959696
4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91906730
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880780
[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methanol
CID 107924486
5-[(3-fluorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959053
4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107925252

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 107925065) is 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is CC1(C)CC1c1noc(COc2cccc(N)c2)n1.
What is the InChIKey of 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is HSTRUFUXUCMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2)7-11(14)13-16-12(19-17-13)8-18-10-5-3-4-9(15)6-10/h3-6,11H,7-8,15H2,1-2H3.
What are the key properties of 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 107925065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).