3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine

C12H21NO3S — CID 139940437

IUPAC3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine
SMILESCCCS(=O)(=O)CCNCCCc1ccco1
InChIInChI=1S/C12H21NO3S/c1-2-10-17(14,15)11-8-13-7-3-5-12-6-4-9-16-12/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3
InChIKeyYZJUCNCYHBWSHQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.63
Rot. Bonds9

About 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine

3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine (PubChem CID 139940437) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine
PubChem CID139940437
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine
SMILESCCCS(=O)(=O)CCNCCCc1ccco1
InChIInChI=1S/C12H21NO3S/c1-2-10-17(14,15)11-8-13-7-3-5-12-6-4-9-16-12/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3
InChIKeyYZJUCNCYHBWSHQ-UHFFFAOYSA-N
XLogP1.63
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine?
The IUPAC name of 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine (CID 139940437) is 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine.
What is the SMILES notation for 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine?
The canonical SMILES for 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine is CCCS(=O)(=O)CCNCCCc1ccco1.
What is the InChIKey of 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine?
The InChIKey is YZJUCNCYHBWSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-10-17(14,15)11-8-13-7-3-5-12-6-4-9-16-12/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3.
What are the key properties of 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine?
3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine has a molecular weight of 259.37 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-(2-propylsulfonylethyl)propan-1-amine is sourced from PubChem (CID 139940437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).