4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline

C12H20N2O2S — CID 79842388

IUPAC4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline
SMILESCC(c1ccc(N)cc1)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O2S/c1-10(11-4-6-12(13)7-5-11)14(2)8-9-17(3,15)16/h4-7,10H,8-9,13H2,1-3H3
InChIKeyKPCKEZWJQQLVIV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.31
Rot. Bonds5

About 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline

4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline (PubChem CID 79842388) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline.

Molecular Properties

Compound Name4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline
PubChem CID79842388
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline
SMILESCC(c1ccc(N)cc1)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O2S/c1-10(11-4-6-12(13)7-5-11)14(2)8-9-17(3,15)16/h4-7,10H,8-9,13H2,1-3H3
InChIKeyKPCKEZWJQQLVIV-UHFFFAOYSA-N
XLogP1.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.31
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-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
CID 107712009
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62984219
2-N-methyl-1-(4-methylphenyl)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 79850163
4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
4-amino-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849708
1-(2,4-difluorophenyl)-N-methyl-N-(2-methylsulfonylethyl)ethanamine
CID 86866890
3-N-methyl-3-N-(2-methylsulfonylethyl)butane-2,3-diamine
CID 79850078
N-(5-amino-2-methylphenyl)-2-[methyl(2-methylsulfonylethyl)amino]propanamide
CID 79843396
4-[1-[cyclohexylmethyl(methyl)amino]ethyl]aniline
CID 61443836
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79842754
4-[(1S)-1-[methyl(2-pyridin-4-ylethyl)amino]ethyl]benzenesulfonamide
CID 35886705
4-[(1R)-1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 94343786

Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline?
The IUPAC name of 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline (CID 79842388) is 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline.
What is the SMILES notation for 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline?
The canonical SMILES for 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline is CC(c1ccc(N)cc1)N(C)CCS(C)(=O)=O.
What is the InChIKey of 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline?
The InChIKey is KPCKEZWJQQLVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-10(11-4-6-12(13)7-5-11)14(2)8-9-17(3,15)16/h4-7,10H,8-9,13H2,1-3H3.
What are the key properties of 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline?
4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline has a molecular weight of 256.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline is sourced from PubChem (CID 79842388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).