4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline

C13H17N3O — CID 63717575

IUPAC4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
SMILESCCC(C)c1noc(-c2ccc(N)c(C)c2)n1
InChIInChI=1S/C13H17N3O/c1-4-8(2)12-15-13(17-16-12)10-5-6-11(14)9(3)7-10/h5-8H,4,14H2,1-3H3
InChIKeySDKRENABOGUZMF-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.14
Rot. Bonds3

About 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline

4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline (PubChem CID 63717575) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline.

Molecular Properties

Compound Name4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
PubChem CID63717575
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
SMILESCCC(C)c1noc(-c2ccc(N)c(C)c2)n1
InChIInChI=1S/C13H17N3O/c1-4-8(2)12-15-13(17-16-12)10-5-6-11(14)9(3)7-10/h5-8H,4,14H2,1-3H3
InChIKeySDKRENABOGUZMF-UHFFFAOYSA-N
XLogP3.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.14
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

4-[3-(4-Iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 44560733
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 44560734
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 44560735
4-(1,2,4-Oxadiazol-5-yl)aniline
CID 51980416
4-(3-Methyl-1,2,4-Oxadiazol-5-Yl)Aniline
CID 12676680
4-[4-[3-(3-Methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzamide
CID 1853507
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577836
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577837
5-(3-Nitrophenyl)-3-propyl-1,2,4-oxadiazole
CID 4212612
N-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 4899129
2-(5-Phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 12908869
4-(3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl)aniline
CID 17604854

Frequently Asked Questions

What is the IUPAC name of 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline?
The IUPAC name of 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline (CID 63717575) is 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline.
What is the SMILES notation for 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline?
The canonical SMILES for 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline is CCC(C)c1noc(-c2ccc(N)c(C)c2)n1.
What is the InChIKey of 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline?
The InChIKey is SDKRENABOGUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-8(2)12-15-13(17-16-12)10-5-6-11(14)9(3)7-10/h5-8H,4,14H2,1-3H3.
What are the key properties of 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline?
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline has a molecular weight of 231.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline is sourced from PubChem (CID 63717575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).