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

C14H19N3O — CID 55229788

IUPAC3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
SMILESCCC(C)c1noc(-c2cc(N)cc(C)c2C)n1
InChIInChI=1S/C14H19N3O/c1-5-8(2)13-16-14(18-17-13)12-7-11(15)6-9(3)10(12)4/h6-8H,5,15H2,1-4H3
InChIKeyVPMVMBMFNCPCTA-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.45
Rot. Bonds3

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

3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline (PubChem CID 55229788) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline.

Molecular Properties

Compound Name3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
PubChem CID55229788
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
SMILESCCC(C)c1noc(-c2cc(N)cc(C)c2C)n1
InChIInChI=1S/C14H19N3O/c1-5-8(2)13-16-14(18-17-13)12-7-11(15)6-9(3)10(12)4/h6-8H,5,15H2,1-4H3
InChIKeyVPMVMBMFNCPCTA-UHFFFAOYSA-N
XLogP3.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.45
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

3,4-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 63021546
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575
5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide
CID 102790237
3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 63891693
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 55229981
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 63019293
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469
3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63021557
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116741164
2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63719054
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359

Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline?
The IUPAC name of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline (CID 55229788) is 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline.
What is the SMILES notation for 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline?
The canonical SMILES for 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline is CCC(C)c1noc(-c2cc(N)cc(C)c2C)n1.
What is the InChIKey of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline?
The InChIKey is VPMVMBMFNCPCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-5-8(2)13-16-14(18-17-13)12-7-11(15)6-9(3)10(12)4/h6-8H,5,15H2,1-4H3.
What are the key properties of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline?
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline has a molecular weight of 245.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline is sourced from PubChem (CID 55229788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).