2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline

C13H16N2OS — CID 79197472

IUPAC2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline
SMILESCOC(C)(C)c1nc(-c2ccccc2N)cs1
InChIInChI=1S/C13H16N2OS/c1-13(2,16-3)12-15-11(8-17-12)9-6-4-5-7-10(9)14/h4-8H,14H2,1-3H3
InChIKeyWTKMAHTZMYMDDV-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.27
Rot. Bonds3

About 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline

2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline (PubChem CID 79197472) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline
PubChem CID79197472
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline
SMILESCOC(C)(C)c1nc(-c2ccccc2N)cs1
InChIInChI=1S/C13H16N2OS/c1-13(2,16-3)12-15-11(8-17-12)9-6-4-5-7-10(9)14/h4-8H,14H2,1-3H3
InChIKeyWTKMAHTZMYMDDV-UHFFFAOYSA-N
XLogP3.27
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline (CID 79197472) is 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline is COC(C)(C)c1nc(-c2ccccc2N)cs1.
What is the InChIKey of 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline?
The InChIKey is WTKMAHTZMYMDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,16-3)12-15-11(8-17-12)9-6-4-5-7-10(9)14/h4-8H,14H2,1-3H3.
What are the key properties of 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline?
2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline has a molecular weight of 248.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxypropan-2-yl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 79197472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).