1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine

C14H22BrNO2S — CID 114330618

IUPAC1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2S/c1-5-16-13(6-7-19(4,17)18)12-8-10(2)14(15)11(3)9-12/h8-9,13,16H,5-7H2,1-4H3
InChIKeyMFMXQZZABYWLMV-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.15
Rot. Bonds6

About 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine

1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine (PubChem CID 114330618) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
PubChem CID114330618
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2S/c1-5-16-13(6-7-19(4,17)18)12-8-10(2)14(15)11(3)9-12/h8-9,13,16H,5-7H2,1-4H3
InChIKeyMFMXQZZABYWLMV-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
N-ethyl-1-(5-methylfuran-2-yl)-3-methylsulfonylpropan-1-amine
CID 115848432
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 115848347
N-ethyl-1-(2-fluoro-4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848474
3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 62603368
N-ethyl-1-(2-methyl-3-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114984281
N-ethyl-1-(2-methylpyrimidin-4-yl)-3-methylsulfonylpropan-1-amine
CID 115530771
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 114330620
1-(4-bromo-3,5-dimethylphenyl)-N-propylpropan-1-amine
CID 114330802
N-ethyl-3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 65360783

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine (CID 114330618) is 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine is CCNC(CCS(C)(=O)=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The InChIKey is MFMXQZZABYWLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-5-16-13(6-7-19(4,17)18)12-8-10(2)14(15)11(3)9-12/h8-9,13,16H,5-7H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 114330618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).