1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C15H25NO2S — CID 115820292

IUPAC1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cccc(C)c1C
InChIInChI=1S/C15H25NO2S/c1-5-16-15(10-7-11-19(4,17)18)14-9-6-8-12(2)13(14)3/h6,8-9,15-16H,5,7,10-11H2,1-4H3
InChIKeyBTLTXFOZAGTLQK-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.78
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 115820292) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID115820292
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cccc(C)c1C
InChIInChI=1S/C15H25NO2S/c1-5-16-15(10-7-11-19(4,17)18)14-9-6-8-12(2)13(14)3/h6,8-9,15-16H,5,7,10-11H2,1-4H3
InChIKeyBTLTXFOZAGTLQK-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-N-ethylhexan-1-amine
CID 115837078
1-(2,3-dimethylphenyl)-N-ethyloctan-1-amine
CID 115832026
1-(2,3-dimethylphenyl)-N-ethyl-5-methylhexan-1-amine
CID 105028600
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-amine
CID 115865493
1-(2-chloro-3-methylphenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 115865374
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115820906
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
[1-(2-fluoro-3-methylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290996
1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 63192449
1-(2,3-dimethylphenyl)-N-propylpentan-1-amine
CID 79412672

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 115820292) is 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)c1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is BTLTXFOZAGTLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-16-15(10-7-11-19(4,17)18)14-9-6-8-12(2)13(14)3/h6,8-9,15-16H,5,7,10-11H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).