4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C19H19Cl2N3O — CID 14675688

IUPAC4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC(C)(C)c1ccc(NCc2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C19H19Cl2N3O/c1-19(2,3)12-7-9-13(10-8-12)22-11-16-23-18(24-25-16)17-14(20)5-4-6-15(17)21/h4-10,22H,11H2,1-3H3
InChIKeyVQGATQJEEGFIMK-UHFFFAOYSA-N
MW376.29 g/mol
LogP5.95
Rot. Bonds4

About 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 14675688) has the molecular formula C19H19Cl2N3O and a molecular weight of 376.29 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID14675688
Molecular FormulaC19H19Cl2N3O
Molecular Weight376.29 g/mol
Exact Mass375.09
IUPAC Name4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC(C)(C)c1ccc(NCc2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C19H19Cl2N3O/c1-19(2,3)12-7-9-13(10-8-12)22-11-16-23-18(24-25-16)17-14(20)5-4-6-15(17)21/h4-10,22H,11H2,1-3H3
InChIKeyVQGATQJEEGFIMK-UHFFFAOYSA-N
XLogP5.95
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.29
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 14675688) is 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CC(C)(C)c1ccc(NCc2nc(-c3c(Cl)cccc3Cl)no2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is VQGATQJEEGFIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O/c1-19(2,3)12-7-9-13(10-8-12)22-11-16-23-18(24-25-16)17-14(20)5-4-6-15(17)21/h4-10,22H,11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 376.29 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 14675688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).