4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine

C13H28N2OS — CID 54985096

IUPAC4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine
SMILESCCCOC1CCCN(C(CN)CCSC)C1
InChIInChI=1S/C13H28N2OS/c1-3-8-16-13-5-4-7-15(11-13)12(10-14)6-9-17-2/h12-13H,3-11,14H2,1-2H3
InChIKeyFULRIFDNHNCUNE-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.96
Rot. Bonds8

About 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine

4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine (PubChem CID 54985096) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine
PubChem CID54985096
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine
SMILESCCCOC1CCCN(C(CN)CCSC)C1
InChIInChI=1S/C13H28N2OS/c1-3-8-16-13-5-4-7-15(11-13)12(10-14)6-9-17-2/h12-13H,3-11,14H2,1-2H3
InChIKeyFULRIFDNHNCUNE-UHFFFAOYSA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine?
The IUPAC name of 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine (CID 54985096) is 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine is CCCOC1CCCN(C(CN)CCSC)C1.
What is the InChIKey of 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine?
The InChIKey is FULRIFDNHNCUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-3-8-16-13-5-4-7-15(11-13)12(10-14)6-9-17-2/h12-13H,3-11,14H2,1-2H3.
What are the key properties of 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine?
4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine has a molecular weight of 260.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3-propoxypiperidin-1-yl)butan-1-amine is sourced from PubChem (CID 54985096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).