1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine

C16H25NO3S — CID 65410083

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1CCOc2ccccc21
InChIInChI=1S/C16H25NO3S/c1-3-17-15(8-6-12-21(2,18)19)13-10-11-20-16-9-5-4-7-14(13)16/h4-5,7,9,13,15,17H,3,6,8,10-12H2,1-2H3
InChIKeyXMWGJULCVIIJOA-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.36
Rot. Bonds7

About 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 65410083) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID65410083
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1CCOc2ccccc21
InChIInChI=1S/C16H25NO3S/c1-3-17-15(8-6-12-21(2,18)19)13-10-11-20-16-9-5-4-7-14(13)16/h4-5,7,9,13,15,17H,3,6,8,10-12H2,1-2H3
InChIKeyXMWGJULCVIIJOA-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-yl)-3-methylsulfonylpropyl]hydrazine
CID 114984739
1-(3,4-dihydro-2H-chromen-4-yl)-N-propylheptan-1-amine
CID 65409887
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65351956
1-(3,4-dihydro-2H-chromen-4-yl)octylhydrazine
CID 105233759
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethyl-N-propylpentan-1-amine
CID 65409497
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethylpentan-2-amine
CID 104770187
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 65095919
1-cyclobutyl-2-(3,4-dihydro-2H-chromen-4-yl)-N-ethylethanamine
CID 104770384
[1-(3,4-dihydro-2H-chromen-4-yl)-4-methoxybutyl]hydrazine
CID 105233846
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 104770504
N-[(3-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methyl]ethanamine
CID 80529022
1-cyclohexyl-2-(3,4-dihydro-2H-chromen-4-yl)-N-ethylethanamine
CID 104770185

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 65410083) is 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)C1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is XMWGJULCVIIJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-17-15(8-6-12-21(2,18)19)13-10-11-20-16-9-5-4-7-14(13)16/h4-5,7,9,13,15,17H,3,6,8,10-12H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 65410083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).