3-(2-ethylhexylsulfonyl)-2-methylaniline

C15H25NO2S — CID 81191238

IUPAC3-(2-ethylhexylsulfonyl)-2-methylaniline
SMILESCCCCC(CC)CS(=O)(=O)c1cccc(N)c1C
InChIInChI=1S/C15H25NO2S/c1-4-6-8-13(5-2)11-19(17,18)15-10-7-9-14(16)12(15)3/h7,9-10,13H,4-6,8,11,16H2,1-3H3
InChIKeyLTUNCVGMZKTZAQ-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.57
Rot. Bonds7

About 3-(2-ethylhexylsulfonyl)-2-methylaniline

3-(2-ethylhexylsulfonyl)-2-methylaniline (PubChem CID 81191238) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-(2-ethylhexylsulfonyl)-2-methylaniline.

Molecular Properties

Compound Name3-(2-ethylhexylsulfonyl)-2-methylaniline
PubChem CID81191238
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name3-(2-ethylhexylsulfonyl)-2-methylaniline
SMILESCCCCC(CC)CS(=O)(=O)c1cccc(N)c1C
InChIInChI=1S/C15H25NO2S/c1-4-6-8-13(5-2)11-19(17,18)15-10-7-9-14(16)12(15)3/h7,9-10,13H,4-6,8,11,16H2,1-3H3
InChIKeyLTUNCVGMZKTZAQ-UHFFFAOYSA-N
XLogP3.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396
3-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81190456
3-amino-2-methyl-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112417
3-amino-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 62118151
3-amino-2-methyl-N-pentan-3-ylbenzenesulfonamide
CID 29302571
2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
CID 144577375
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
2-dodecylsulfonylaniline
CID 19779074
3-amino-N-ethyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43265428
3-amino-2-methyl-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 54955050
2-(3-amino-2-methylphenyl)sulfonyl-N-ethylacetamide
CID 81190734

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylsulfonyl)-2-methylaniline?
The IUPAC name of 3-(2-ethylhexylsulfonyl)-2-methylaniline (CID 81191238) is 3-(2-ethylhexylsulfonyl)-2-methylaniline.
What is the SMILES notation for 3-(2-ethylhexylsulfonyl)-2-methylaniline?
The canonical SMILES for 3-(2-ethylhexylsulfonyl)-2-methylaniline is CCCCC(CC)CS(=O)(=O)c1cccc(N)c1C.
What is the InChIKey of 3-(2-ethylhexylsulfonyl)-2-methylaniline?
The InChIKey is LTUNCVGMZKTZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-4-6-8-13(5-2)11-19(17,18)15-10-7-9-14(16)12(15)3/h7,9-10,13H,4-6,8,11,16H2,1-3H3.
What are the key properties of 3-(2-ethylhexylsulfonyl)-2-methylaniline?
3-(2-ethylhexylsulfonyl)-2-methylaniline has a molecular weight of 283.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylsulfonyl)-2-methylaniline is sourced from PubChem (CID 81191238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).