1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine

C17H27NO2 — CID 2245876

IUPAC1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine
SMILESCc1cc(C)c(OCCOCCN2CCCC2)c(C)c1
InChIInChI=1S/C17H27NO2/c1-14-12-15(2)17(16(3)13-14)20-11-10-19-9-8-18-6-4-5-7-18/h12-13H,4-11H2,1-3H3
InChIKeyWHKRSXBOKNUYHB-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.10
Rot. Bonds7

About 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine

1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine (PubChem CID 2245876) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine
PubChem CID2245876
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine
SMILESCc1cc(C)c(OCCOCCN2CCCC2)c(C)c1
InChIInChI=1S/C17H27NO2/c1-14-12-15(2)17(16(3)13-14)20-11-10-19-9-8-18-6-4-5-7-18/h12-13H,4-11H2,1-3H3
InChIKeyWHKRSXBOKNUYHB-UHFFFAOYSA-N
XLogP3.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.10
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 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine (CID 2245876) is 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine is Cc1cc(C)c(OCCOCCN2CCCC2)c(C)c1.
What is the InChIKey of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine?
The InChIKey is WHKRSXBOKNUYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-14-12-15(2)17(16(3)13-14)20-11-10-19-9-8-18-6-4-5-7-18/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine?
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine has a molecular weight of 277.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidine is sourced from PubChem (CID 2245876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).