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

C13H15N3O — CID 103837281

IUPAC3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC1(C)CC1c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C13H15N3O/c1-13(2)7-10(13)12-15-11(16-17-12)8-4-3-5-9(14)6-8/h3-6,10H,7,14H2,1-2H3
InChIKeyOUNCLOYXUPBAQL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.83
Rot. Bonds2

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

3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 103837281) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID103837281
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC1(C)CC1c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C13H15N3O/c1-13(2)7-10(13)12-15-11(16-17-12)8-4-3-5-9(14)6-8/h3-6,10H,7,14H2,1-2H3
InChIKeyOUNCLOYXUPBAQL-UHFFFAOYSA-N
XLogP2.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525244
3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 81424995
4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline
CID 107180522
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 115619586
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63743862
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
3-[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525333
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline (CID 103837281) is 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline is CC1(C)CC1c1nc(-c2cccc(N)c2)no1.
What is the InChIKey of 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is OUNCLOYXUPBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2)7-10(13)12-15-11(16-17-12)8-4-3-5-9(14)6-8/h3-6,10H,7,14H2,1-2H3.
What are the key properties of 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 229.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 103837281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).