2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine

C16H27NO2S — CID 107759226

IUPAC2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCc1cc(C)c(C(N)CS(=O)(=O)C(C)C(C)C)c(C)c1
InChIInChI=1S/C16H27NO2S/c1-10(2)14(6)20(18,19)9-15(17)16-12(4)7-11(3)8-13(16)5/h7-8,10,14-15H,9,17H2,1-6H3
InChIKeyZJWMSYUETIGIJQ-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine

2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine (PubChem CID 107759226) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
PubChem CID107759226
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCc1cc(C)c(C(N)CS(=O)(=O)C(C)C(C)C)c(C)c1
InChIInChI=1S/C16H27NO2S/c1-10(2)14(6)20(18,19)9-15(17)16-12(4)7-11(3)8-13(16)5/h7-8,10,14-15H,9,17H2,1-6H3
InChIKeyZJWMSYUETIGIJQ-UHFFFAOYSA-N
XLogP3.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The IUPAC name of 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine (CID 107759226) is 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine is Cc1cc(C)c(C(N)CS(=O)(=O)C(C)C(C)C)c(C)c1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The InChIKey is ZJWMSYUETIGIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-10(2)14(6)20(18,19)9-15(17)16-12(4)7-11(3)8-13(16)5/h7-8,10,14-15H,9,17H2,1-6H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 107759226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).