2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline

C11H15BrClNO2S — CID 107084510

IUPAC2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCN(CCS(C)(=O)=O)c1ccc(Cl)cc1CBr
InChIInChI=1S/C11H15BrClNO2S/c1-14(5-6-17(2,15)16)11-4-3-10(13)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyJOOJZKUDSLBFGB-UHFFFAOYSA-N
MW340.67 g/mol
LogP2.72
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline

2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 107084510) has the molecular formula C11H15BrClNO2S and a molecular weight of 340.67 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
PubChem CID107084510
Molecular FormulaC11H15BrClNO2S
Molecular Weight340.67 g/mol
Exact Mass338.97
IUPAC Name2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCN(CCS(C)(=O)=O)c1ccc(Cl)cc1CBr
InChIInChI=1S/C11H15BrClNO2S/c1-14(5-6-17(2,15)16)11-4-3-10(13)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyJOOJZKUDSLBFGB-UHFFFAOYSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497
2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 107084775
2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
CID 107084755
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166
5-chloro-2-[methyl(2-methylsulfonylethyl)amino]benzenecarboximidamide
CID 79850182
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 107080241
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
CID 81144720
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849719
N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107082448
4-bromo-2-N-methyl-2-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849633

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline (CID 107084510) is 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline is CN(CCS(C)(=O)=O)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is JOOJZKUDSLBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S/c1-14(5-6-17(2,15)16)11-4-3-10(13)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 340.67 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 107084510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).