N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline

C12H20N2O2S — CID 79849570

IUPACN-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline
SMILESCNCc1ccc(N(C)CCS(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-13-10-11-4-6-12(7-5-11)14(2)8-9-17(3,15)16/h4-7,13H,8-10H2,1-3H3
InChIKeyBXGNVGWVJDWVKL-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.89
Rot. Bonds6

About N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline

N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline (PubChem CID 79849570) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline
PubChem CID79849570
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline
SMILESCNCc1ccc(N(C)CCS(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-13-10-11-4-6-12(7-5-11)14(2)8-9-17(3,15)16/h4-7,13H,8-10H2,1-3H3
InChIKeyBXGNVGWVJDWVKL-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 43281892
N-(3-methoxypropyl)-N-methyl-4-(methylaminomethyl)aniline
CID 63007851
N,3-dimethyl-5-(methylaminomethyl)-N-(2-methylsulfonylethyl)pyridin-2-amine
CID 80635616
4-[1-(ethylamino)ethyl]-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 79850828
N-methyl-4-(methylaminomethyl)-N-(2-methylpropyl)aniline
CID 43281929
4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
CID 43807519
4-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54935180
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
N-methyl-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-2-methylsulfonylethanamine
CID 107557165
N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)-1,3-thiazol-2-amine
CID 79859441
N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62555231
N-[[4-[[methyl(2-methylsulfonylethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 79859507

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline (CID 79849570) is N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline is CNCc1ccc(N(C)CCS(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline?
The InChIKey is BXGNVGWVJDWVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-13-10-11-4-6-12(7-5-11)14(2)8-9-17(3,15)16/h4-7,13H,8-10H2,1-3H3.
What are the key properties of N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline?
N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline has a molecular weight of 256.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 79849570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).