1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine

C13H26N2O2S — CID 54932267

IUPAC1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N2O2S/c1-12(2)4-8-15-9-5-13(6-10-15)14-7-11-18(3,16)17/h4,13-14H,5-11H2,1-3H3
InChIKeyWLZRQFIXGWUNDR-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.05
Rot. Bonds6

About 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine

1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 54932267) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID54932267
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N2O2S/c1-12(2)4-8-15-9-5-13(6-10-15)14-7-11-18(3,16)17/h4,13-14H,5-11H2,1-3H3
InChIKeyWLZRQFIXGWUNDR-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine (CID 54932267) is 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine is CC(C)=CCN1CCC(NCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is WLZRQFIXGWUNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-12(2)4-8-15-9-5-13(6-10-15)14-7-11-18(3,16)17/h4,13-14H,5-11H2,1-3H3.
What are the key properties of 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine?
1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine has a molecular weight of 274.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 54932267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).