2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline

C14H19N3O — CID 55177691

IUPAC2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C14H19N3O/c1-8-6-9(2)11(15)10(7-8)12-16-13(17-18-12)14(3,4)5/h6-7H,15H2,1-5H3
InChIKeyHBHVOMKXZOYCDU-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.23
Rot. Bonds1

About 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline (PubChem CID 55177691) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
PubChem CID55177691
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C14H19N3O/c1-8-6-9(2)11(15)10(7-8)12-16-13(17-18-12)14(3,4)5/h6-7H,15H2,1-5H3
InChIKeyHBHVOMKXZOYCDU-UHFFFAOYSA-N
XLogP3.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.23
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

2,4-dimethyl-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82007715
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 63019293
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 63112617
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472788
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline
CID 29279587
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 29269319
2,4-dimethyl-6-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63112673
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65353326
2,4-dimethyl-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594888
2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65413071

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline?
The IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline (CID 55177691) is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline is Cc1cc(C)c(N)c(-c2nc(C(C)(C)C)no2)c1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline?
The InChIKey is HBHVOMKXZOYCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-8-6-9(2)11(15)10(7-8)12-16-13(17-18-12)14(3,4)5/h6-7H,15H2,1-5H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline?
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline has a molecular weight of 245.33 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline is sourced from PubChem (CID 55177691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).