3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine

C12H26N2O2S — CID 112752612

IUPAC3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine
SMILESCOCCOCC(CN)N1CCC(SC)CC1
InChIInChI=1S/C12H26N2O2S/c1-15-7-8-16-10-11(9-13)14-5-3-12(17-2)4-6-14/h11-12H,3-10,13H2,1-2H3
InChIKeyGVVTVTSWNOHUFV-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.80
Rot. Bonds8

About 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine

3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine (PubChem CID 112752612) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine
PubChem CID112752612
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine
SMILESCOCCOCC(CN)N1CCC(SC)CC1
InChIInChI=1S/C12H26N2O2S/c1-15-7-8-16-10-11(9-13)14-5-3-12(17-2)4-6-14/h11-12H,3-10,13H2,1-2H3
InChIKeyGVVTVTSWNOHUFV-UHFFFAOYSA-N
XLogP0.80
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine?
The IUPAC name of 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine (CID 112752612) is 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine is COCCOCC(CN)N1CCC(SC)CC1.
What is the InChIKey of 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine?
The InChIKey is GVVTVTSWNOHUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-15-7-8-16-10-11(9-13)14-5-3-12(17-2)4-6-14/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine?
3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine has a molecular weight of 262.42 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-2-(4-methylsulfanylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 112752612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).