1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C14H22BrNO2S — CID 115820342

IUPAC1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H22BrNO2S/c1-4-16-14(6-5-9-19(3,17)18)13-10-12(15)8-7-11(13)2/h7-8,10,14,16H,4-6,9H2,1-3H3
InChIKeyXEJKHDFRUBMTEA-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.23
Rot. Bonds7

About 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 115820342) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID115820342
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H22BrNO2S/c1-4-16-14(6-5-9-19(3,17)18)13-10-12(15)8-7-11(13)2/h7-8,10,14,16H,4-6,9H2,1-3H3
InChIKeyXEJKHDFRUBMTEA-UHFFFAOYSA-N
XLogP3.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033738
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 114894962
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820292
1-(5-bromo-2-methylphenyl)-2-(2,6-dimethylphenyl)-N-ethylethanamine
CID 105024448
1-(3,6-dimethylpyridazin-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 105112925
1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865316
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 114330618
1-(5-bromo-2-methylphenyl)-2-ethoxy-N-ethylethanamine
CID 105007898
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(2,5-dimethylphenyl)-N-ethyl-2-methylsulfonylethanamine
CID 55110466
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 115820342) is 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is XEJKHDFRUBMTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-4-16-14(6-5-9-19(3,17)18)13-10-12(15)8-7-11(13)2/h7-8,10,14,16H,4-6,9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).