2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline

C11H17BrN2O2S — CID 79864416

IUPAC2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
SMILESCN(CCS(C)(=O)=O)Cc1ccc(N)c(Br)c1
InChIInChI=1S/C11H17BrN2O2S/c1-14(5-6-17(2,15)16)8-9-3-4-11(13)10(12)7-9/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyWLOVKXIRUODTAG-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.51
Rot. Bonds5

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

2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline (PubChem CID 79864416) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
PubChem CID79864416
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
SMILESCN(CCS(C)(=O)=O)Cc1ccc(N)c(Br)c1
InChIInChI=1S/C11H17BrN2O2S/c1-14(5-6-17(2,15)16)8-9-3-4-11(13)10(12)7-9/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyWLOVKXIRUODTAG-UHFFFAOYSA-N
XLogP1.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.51
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

4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-2-methylsulfonylethanamine
CID 54939511
N-methyl-2-methylsulfonyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438475
N-[[5-(aminomethyl)furan-2-yl]methyl]-N-methyl-2-methylsulfonylethanamine
CID 79858213
3-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
CID 79672837
4-bromo-2-N-methyl-2-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849633
2-[(3,4-dibromophenyl)methyl-methylamino]ethanol
CID 115879563
N-[[4-[[methyl(2-methylsulfonylethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 79859507
4-[[2-ethoxyethyl(methyl)amino]methyl]-2-methylaniline
CID 81055776
4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one
CID 160927783

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline?
The IUPAC name of 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline (CID 79864416) is 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline.
What is the SMILES notation for 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline?
The canonical SMILES for 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline is CN(CCS(C)(=O)=O)Cc1ccc(N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline?
The InChIKey is WLOVKXIRUODTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-14(5-6-17(2,15)16)8-9-3-4-11(13)10(12)7-9/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline?
2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline has a molecular weight of 321.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline is sourced from PubChem (CID 79864416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).