1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine

C12H21NO2S — CID 60919353

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCC(NCCS(C)(=O)=O)C1CC2C=CC1C2
InChIInChI=1S/C12H21NO2S/c1-9(13-5-6-16(2,14)15)12-8-10-3-4-11(12)7-10/h3-4,9-13H,5-8H2,1-2H3
InChIKeySGTIQQZMWPUQDQ-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.22
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 60919353) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID60919353
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCC(NCCS(C)(=O)=O)C1CC2C=CC1C2
InChIInChI=1S/C12H21NO2S/c1-9(13-5-6-16(2,14)15)12-8-10-3-4-11(12)7-10/h3-4,9-13H,5-8H2,1-2H3
InChIKeySGTIQQZMWPUQDQ-UHFFFAOYSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine (CID 60919353) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine is CC(NCCS(C)(=O)=O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is SGTIQQZMWPUQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(13-5-6-16(2,14)15)12-8-10-3-4-11(12)7-10/h3-4,9-13H,5-8H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 243.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 60919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).