4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline

C13H20BrNO2S — CID 107573637

IUPAC4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline
SMILESCCCS(=O)(=O)CCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H20BrNO2S/c1-4-6-18(16,17)7-5-15-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3
InChIKeyVKHZUCIADHQJGK-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.30
Rot. Bonds6

About 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline

4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline (PubChem CID 107573637) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline
PubChem CID107573637
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline
SMILESCCCS(=O)(=O)CCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H20BrNO2S/c1-4-6-18(16,17)7-5-15-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3
InChIKeyVKHZUCIADHQJGK-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-methyl-N-(2-propylsulfonylethyl)aniline
CID 106723957
4-bromo-3,5-dimethyl-N-nonylaniline
CID 107573583
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
CID 107572142
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
2,6-dibromo-N-(2-propylsulfonylethyl)aniline
CID 107599018
2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline
CID 106724196
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202
2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
CID 106722966
4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
CID 106723578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline (CID 107573637) is 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline is CCCS(=O)(=O)CCNc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline?
The InChIKey is VKHZUCIADHQJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-4-6-18(16,17)7-5-15-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline?
4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline has a molecular weight of 334.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline is sourced from PubChem (CID 107573637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).