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

C10H19NO4 — CID 58341967

IUPAC3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine
SMILESCC12COC(CCCOCN)(OC1)OC2
InChIInChI=1S/C10H19NO4/c1-9-5-13-10(14-6-9,15-7-9)3-2-4-12-8-11/h2-8,11H2,1H3
InChIKeyQQJYMCBKFRWHKH-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.44
Rot. Bonds5

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

3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine (PubChem CID 58341967) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine.

Molecular Properties

Compound Name3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine
PubChem CID58341967
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine
SMILESCC12COC(CCCOCN)(OC1)OC2
InChIInChI=1S/C10H19NO4/c1-9-5-13-10(14-6-9,15-7-9)3-2-4-12-8-11/h2-8,11H2,1H3
InChIKeyQQJYMCBKFRWHKH-UHFFFAOYSA-N
XLogP0.44
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine?
The IUPAC name of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine (CID 58341967) is 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine.
What is the SMILES notation for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine?
The canonical SMILES for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine is CC12COC(CCCOCN)(OC1)OC2.
What is the InChIKey of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine?
The InChIKey is QQJYMCBKFRWHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-9-5-13-10(14-6-9,15-7-9)3-2-4-12-8-11/h2-8,11H2,1H3.
What are the key properties of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine?
3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine has a molecular weight of 217.26 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine is sourced from PubChem (CID 58341967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).