1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine

C16H25NO2S — CID 65095919

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)C1Cc2ccccc21
InChIInChI=1S/C16H25NO2S/c1-3-17-16(10-7-11-20(18,19)4-2)15-12-13-8-5-6-9-14(13)15/h5-6,8-9,15-17H,3-4,7,10-12H2,1-2H3
InChIKeyDZGWRAUYDFTGPO-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.52
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine (PubChem CID 65095919) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
PubChem CID65095919
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)C1Cc2ccccc21
InChIInChI=1S/C16H25NO2S/c1-3-17-16(10-7-11-20(18,19)4-2)15-12-13-8-5-6-9-14(13)15/h5-6,8-9,15-17H,3-4,7,10-12H2,1-2H3
InChIKeyDZGWRAUYDFTGPO-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethylpentan-1-amine
CID 64984207
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65164820
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 64984067
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylundecan-1-amine
CID 64984494
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol
CID 64986957
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 64984307
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65410083
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308654
1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylbutan-1-ol
CID 65410771
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 102857602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
CID 64984556
1-(2,3-dihydro-1H-inden-2-yl)-N-ethylhexan-1-amine
CID 65410934

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine (CID 65095919) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine is CCNC(CCCS(=O)(=O)CC)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The InChIKey is DZGWRAUYDFTGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-17-16(10-7-11-20(18,19)4-2)15-12-13-8-5-6-9-14(13)15/h5-6,8-9,15-17H,3-4,7,10-12H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 65095919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).