2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine

C13H26N2O2S — CID 114802518

IUPAC2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine
SMILESCS(=O)(=O)C1CCCC(N2CCC(CCN)C2)C1
InChIInChI=1S/C13H26N2O2S/c1-18(16,17)13-4-2-3-12(9-13)15-8-6-11(10-15)5-7-14/h11-13H,2-10,14H2,1H3
InChIKeyVUNHUSKIUCKDMZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.01
Rot. Bonds4

About 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine

2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine (PubChem CID 114802518) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine
PubChem CID114802518
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine
SMILESCS(=O)(=O)C1CCCC(N2CCC(CCN)C2)C1
InChIInChI=1S/C13H26N2O2S/c1-18(16,17)13-4-2-3-12(9-13)15-8-6-11(10-15)5-7-14/h11-13H,2-10,14H2,1H3
InChIKeyVUNHUSKIUCKDMZ-UHFFFAOYSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine (CID 114802518) is 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine is CS(=O)(=O)C1CCCC(N2CCC(CCN)C2)C1.
What is the InChIKey of 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is VUNHUSKIUCKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-18(16,17)13-4-2-3-12(9-13)15-8-6-11(10-15)5-7-14/h11-13H,2-10,14H2,1H3.
What are the key properties of 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine?
2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 274.43 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonylcyclohexyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 114802518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).