5-(3-ethylsulfonylpropoxy)-2-methylaniline

C12H19NO3S — CID 114252472

IUPAC5-(3-ethylsulfonylpropoxy)-2-methylaniline
SMILESCCS(=O)(=O)CCCOc1ccc(C)c(N)c1
InChIInChI=1S/C12H19NO3S/c1-3-17(14,15)8-4-7-16-11-6-5-10(2)12(13)9-11/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyIOGQVSMZCUCFPJ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.78
Rot. Bonds6

About 5-(3-ethylsulfonylpropoxy)-2-methylaniline

5-(3-ethylsulfonylpropoxy)-2-methylaniline (PubChem CID 114252472) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 5-(3-ethylsulfonylpropoxy)-2-methylaniline.

Molecular Properties

Compound Name5-(3-ethylsulfonylpropoxy)-2-methylaniline
PubChem CID114252472
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name5-(3-ethylsulfonylpropoxy)-2-methylaniline
SMILESCCS(=O)(=O)CCCOc1ccc(C)c(N)c1
InChIInChI=1S/C12H19NO3S/c1-3-17(14,15)8-4-7-16-11-6-5-10(2)12(13)9-11/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyIOGQVSMZCUCFPJ-UHFFFAOYSA-N
XLogP1.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
5-[3-(4-ethylphenoxy)propoxy]-2-methylaniline
CID 82097172
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183
5-[2-(4-ethylphenoxy)ethoxy]-2-methylaniline
CID 39371068
2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine
CID 143500687
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968
5-[4-(2-methoxyphenoxy)butoxy]-2-methylaniline
CID 82097295

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylpropoxy)-2-methylaniline?
The IUPAC name of 5-(3-ethylsulfonylpropoxy)-2-methylaniline (CID 114252472) is 5-(3-ethylsulfonylpropoxy)-2-methylaniline.
What is the SMILES notation for 5-(3-ethylsulfonylpropoxy)-2-methylaniline?
The canonical SMILES for 5-(3-ethylsulfonylpropoxy)-2-methylaniline is CCS(=O)(=O)CCCOc1ccc(C)c(N)c1.
What is the InChIKey of 5-(3-ethylsulfonylpropoxy)-2-methylaniline?
The InChIKey is IOGQVSMZCUCFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-17(14,15)8-4-7-16-11-6-5-10(2)12(13)9-11/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 5-(3-ethylsulfonylpropoxy)-2-methylaniline?
5-(3-ethylsulfonylpropoxy)-2-methylaniline has a molecular weight of 257.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylpropoxy)-2-methylaniline is sourced from PubChem (CID 114252472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).