N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline

C16H25NO2S — CID 71862434

IUPACN-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(CS(C)(=O)=O)cccc1NCC1CCCCC1
InChIInChI=1S/C16H25NO2S/c1-13-15(12-20(2,18)19)9-6-10-16(13)17-11-14-7-4-3-5-8-14/h6,9-10,14,17H,3-5,7-8,11-12H2,1-2H3
InChIKeyGWOYHMGUIMRCCG-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.53
Rot. Bonds5

About N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline

N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline (PubChem CID 71862434) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline
PubChem CID71862434
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(CS(C)(=O)=O)cccc1NCC1CCCCC1
InChIInChI=1S/C16H25NO2S/c1-13-15(12-20(2,18)19)9-6-10-16(13)17-11-14-7-4-3-5-8-14/h6,9-10,14,17H,3-5,7-8,11-12H2,1-2H3
InChIKeyGWOYHMGUIMRCCG-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
The IUPAC name of N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline (CID 71862434) is N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline is Cc1c(CS(C)(=O)=O)cccc1NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
The InChIKey is GWOYHMGUIMRCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-13-15(12-20(2,18)19)9-6-10-16(13)17-11-14-7-4-3-5-8-14/h6,9-10,14,17H,3-5,7-8,11-12H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline has a molecular weight of 295.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 71862434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).