2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

C15H28N2O2S — CID 79613101

IUPAC2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCS(=O)(=O)N1CCCC(CNCCC2=CCCCC2)C1
InChIInChI=1S/C15H28N2O2S/c1-20(18,19)17-11-5-8-15(13-17)12-16-10-9-14-6-3-2-4-7-14/h6,15-16H,2-5,7-13H2,1H3
InChIKeyCAAGMSDATDVYOK-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.14
Rot. Bonds6

About 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (PubChem CID 79613101) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
PubChem CID79613101
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCS(=O)(=O)N1CCCC(CNCCC2=CCCCC2)C1
InChIInChI=1S/C15H28N2O2S/c1-20(18,19)17-11-5-8-15(13-17)12-16-10-9-14-6-3-2-4-7-14/h6,15-16H,2-5,7-13H2,1H3
InChIKeyCAAGMSDATDVYOK-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (CID 79613101) is 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is CS(=O)(=O)N1CCCC(CNCCC2=CCCCC2)C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The InChIKey is CAAGMSDATDVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-20(18,19)17-11-5-8-15(13-17)12-16-10-9-14-6-3-2-4-7-14/h6,15-16H,2-5,7-13H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine has a molecular weight of 300.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 79613101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).