2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine

C13H26N2O2S — CID 82752119

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCS(=O)(=O)CCNCCN1CCC2CCCCC21
InChIInChI=1S/C13H26N2O2S/c1-18(16,17)11-8-14-7-10-15-9-6-12-4-2-3-5-13(12)15/h12-14H,2-11H2,1H3
InChIKeyVKMSOOQQTUKHMS-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.89
Rot. Bonds6

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 82752119) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID82752119
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCS(=O)(=O)CCNCCN1CCC2CCCCC21
InChIInChI=1S/C13H26N2O2S/c1-18(16,17)11-8-14-7-10-15-9-6-12-4-2-3-5-13(12)15/h12-14H,2-11H2,1H3
InChIKeyVKMSOOQQTUKHMS-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 55089934
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]cyclopentanamine
CID 82750623
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
2-(2-cyclopentylpyrrolidin-1-yl)-N-(2-ethoxyethyl)ethanamine
CID 62553906
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine
CID 102728652
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
3-(2-methylpiperidin-1-yl)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 63190466
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62554565
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
CID 82750298
N-(2-methylsulfonylethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanamine
CID 62561653
2-cyclohexyl-1-(2-methylsulfonylethyl)piperazine
CID 64845062

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine (CID 82752119) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine is CS(=O)(=O)CCNCCN1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is VKMSOOQQTUKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-18(16,17)11-8-14-7-10-15-9-6-12-4-2-3-5-13(12)15/h12-14H,2-11H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 274.43 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 82752119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).