N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine

C17H20BrNO2S — CID 46551617

IUPACN-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO2S/c1-13(15-6-10-17(11-7-15)22(3,20)21)19(2)12-14-4-8-16(18)9-5-14/h4-11,13H,12H2,1-3H3
InChIKeyZHEWWKNSLOYPTB-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.05
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine

N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 46551617) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID46551617
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO2S/c1-13(15-6-10-17(11-7-15)22(3,20)21)19(2)12-14-4-8-16(18)9-5-14/h4-11,13H,12H2,1-3H3
InChIKeyZHEWWKNSLOYPTB-UHFFFAOYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(4-bromophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615150
4-[[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]benzamide
CID 37303014
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 9416389
(1R)-N-methyl-1-(4-methylsulfonylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 37302759
2-(4-bromophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 42919756
2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol
CID 56805727
2-(4-bromophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096212
5-bromo-2-hydroxy-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 112813602
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 112813664
N-methyl-1-(4-methylsulfonylphenyl)-N-(quinolin-8-ylmethyl)ethanamine
CID 46551770
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine (CID 46551617) is N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine is CC(c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is ZHEWWKNSLOYPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-13(15-6-10-17(11-7-15)22(3,20)21)19(2)12-14-4-8-16(18)9-5-14/h4-11,13H,12H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine?
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 382.32 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 46551617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).