3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine

C20H33NO2 — CID 15234840

IUPAC3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine
SMILESNCCCOC1CCC2(CCC(CCc3ccoc3)CC2)CC1
InChIInChI=1S/C20H33NO2/c21-13-1-14-23-19-6-11-20(12-7-19)9-4-17(5-10-20)2-3-18-8-15-22-16-18/h8,15-17,19H,1-7,9-14,21H2
InChIKeyMYIPQMAOESSBAY-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.70
Rot. Bonds7

About 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine

3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine (PubChem CID 15234840) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine
PubChem CID15234840
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine
SMILESNCCCOC1CCC2(CCC(CCc3ccoc3)CC2)CC1
InChIInChI=1S/C20H33NO2/c21-13-1-14-23-19-6-11-20(12-7-19)9-4-17(5-10-20)2-3-18-8-15-22-16-18/h8,15-17,19H,1-7,9-14,21H2
InChIKeyMYIPQMAOESSBAY-UHFFFAOYSA-N
XLogP4.70
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine?
The IUPAC name of 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine (CID 15234840) is 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine?
The canonical SMILES for 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine is NCCCOC1CCC2(CCC(CCc3ccoc3)CC2)CC1.
What is the InChIKey of 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine?
The InChIKey is MYIPQMAOESSBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c21-13-1-14-23-19-6-11-20(12-7-19)9-4-17(5-10-20)2-3-18-8-15-22-16-18/h8,15-17,19H,1-7,9-14,21H2.
What are the key properties of 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine?
3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine has a molecular weight of 319.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-(furan-3-yl)ethyl]spiro[5.5]undecan-3-yl]oxypropan-1-amine is sourced from PubChem (CID 15234840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).