2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline

C13H22N2O2S — CID 65093141

IUPAC2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline
SMILESCCS(=O)(=O)CCCN(C)Cc1ccccc1N
InChIInChI=1S/C13H22N2O2S/c1-3-18(16,17)10-6-9-15(2)11-12-7-4-5-8-13(12)14/h4-5,7-8H,3,6,9-11,14H2,1-2H3
InChIKeyLOLDDJLOLVFNAC-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.53
Rot. Bonds7

About 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline

2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline (PubChem CID 65093141) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline
PubChem CID65093141
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline
SMILESCCS(=O)(=O)CCCN(C)Cc1ccccc1N
InChIInChI=1S/C13H22N2O2S/c1-3-18(16,17)10-6-9-15(2)11-12-7-4-5-8-13(12)14/h4-5,7-8H,3,6,9-11,14H2,1-2H3
InChIKeyLOLDDJLOLVFNAC-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 43458606
2-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 23507547
2-methyl-3-[[methyl(pentyl)amino]methyl]aniline
CID 43509178
2-ethylaniline;sulfuric acid
CID 67820112
2-fluoro-3-[[methyl(propyl)amino]methyl]aniline
CID 107347221
N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460402
2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 63774945
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]aniline
CID 43458604
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43458546
1-(2-aminophenyl)-N-methyl-N-pentylmethanesulfonamide
CID 62020148
2-[(2-aminophenyl)methyl-methylamino]-N-ethylacetamide
CID 43458547
N-[(2-aminophenyl)methyl]-2-bromo-N-methylbenzenesulfonamide
CID 43458478

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline?
The IUPAC name of 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline (CID 65093141) is 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline?
The canonical SMILES for 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline is CCS(=O)(=O)CCCN(C)Cc1ccccc1N.
What is the InChIKey of 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline?
The InChIKey is LOLDDJLOLVFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-18(16,17)10-6-9-15(2)11-12-7-4-5-8-13(12)14/h4-5,7-8H,3,6,9-11,14H2,1-2H3.
What are the key properties of 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline?
2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline has a molecular weight of 270.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethylsulfonylpropyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 65093141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).