N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine

C17H29NO2S — CID 107760379

IUPACN-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCNC(CS(=O)(=O)CCC(C)C)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H29NO2S/c1-12(2)7-8-21(19,20)11-16(18-6)17-14(4)9-13(3)10-15(17)5/h9-10,12,16,18H,7-8,11H2,1-6H3
InChIKeyQTUOTQJBIOFUIS-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.33
Rot. Bonds7

About N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine

N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine (PubChem CID 107760379) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
PubChem CID107760379
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCNC(CS(=O)(=O)CCC(C)C)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H29NO2S/c1-12(2)7-8-21(19,20)11-16(18-6)17-14(4)9-13(3)10-15(17)5/h9-10,12,16,18H,7-8,11H2,1-6H3
InChIKeyQTUOTQJBIOFUIS-UHFFFAOYSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The IUPAC name of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine (CID 107760379) is N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine.
What is the SMILES notation for N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The canonical SMILES for N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine is CNC(CS(=O)(=O)CCC(C)C)c1c(C)cc(C)cc1C.
What is the InChIKey of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The InChIKey is QTUOTQJBIOFUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-12(2)7-8-21(19,20)11-16(18-6)17-14(4)9-13(3)10-15(17)5/h9-10,12,16,18H,7-8,11H2,1-6H3.
What are the key properties of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine has a molecular weight of 311.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 107760379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).