2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine

C13H27NO2 — CID 59594999

IUPAC2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine
SMILESCCCCOCC1CC(OCC)CN1CC
InChIInChI=1S/C13H27NO2/c1-4-7-8-15-11-12-9-13(16-6-3)10-14(12)5-2/h12-13H,4-11H2,1-3H3
InChIKeyNGBDADWJNCDFPD-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.30
Rot. Bonds8

About 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine

2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine (PubChem CID 59594999) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine.

Molecular Properties

Compound Name2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine
PubChem CID59594999
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine
SMILESCCCCOCC1CC(OCC)CN1CC
InChIInChI=1S/C13H27NO2/c1-4-7-8-15-11-12-9-13(16-6-3)10-14(12)5-2/h12-13H,4-11H2,1-3H3
InChIKeyNGBDADWJNCDFPD-UHFFFAOYSA-N
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
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 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine?
The IUPAC name of 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine (CID 59594999) is 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine.
What is the SMILES notation for 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine?
The canonical SMILES for 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine is CCCCOCC1CC(OCC)CN1CC.
What is the InChIKey of 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine?
The InChIKey is NGBDADWJNCDFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-7-8-15-11-12-9-13(16-6-3)10-14(12)5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine?
2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine has a molecular weight of 229.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-ethoxy-1-ethylpyrrolidine is sourced from PubChem (CID 59594999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).