2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine

C11H21NO4 — CID 90083729

IUPAC2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine
SMILESCC12COC(CCCOCCN)(OC1)OC2
InChIInChI=1S/C11H21NO4/c1-10-7-14-11(15-8-10,16-9-10)3-2-5-13-6-4-12/h2-9,12H2,1H3
InChIKeyFNGOLSIDATWPRJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.48
Rot. Bonds6

About 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine

2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine (PubChem CID 90083729) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine.

Molecular Properties

Compound Name2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine
PubChem CID90083729
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine
SMILESCC12COC(CCCOCCN)(OC1)OC2
InChIInChI=1S/C11H21NO4/c1-10-7-14-11(15-8-10,16-9-10)3-2-5-13-6-4-12/h2-9,12H2,1H3
InChIKeyFNGOLSIDATWPRJ-UHFFFAOYSA-N
XLogP0.48
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.48
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 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine?
The IUPAC name of 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine (CID 90083729) is 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine.
What is the SMILES notation for 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine?
The canonical SMILES for 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine is CC12COC(CCCOCCN)(OC1)OC2.
What is the InChIKey of 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine?
The InChIKey is FNGOLSIDATWPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-10-7-14-11(15-8-10,16-9-10)3-2-5-13-6-4-12/h2-9,12H2,1H3.
What are the key properties of 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine?
2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine has a molecular weight of 231.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethanamine is sourced from PubChem (CID 90083729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).