2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine

C14H20ClNO — CID 3975239

IUPAC2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine
SMILESCCOc1cc(C)c(Cl)cc1C1CC(C)CN1
InChIInChI=1S/C14H20ClNO/c1-4-17-14-6-10(3)12(15)7-11(14)13-5-9(2)8-16-13/h6-7,9,13,16H,4-5,8H2,1-3H3
InChIKeyALDSQYUBBDVHLP-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.72
Rot. Bonds3

About 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine

2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine (PubChem CID 3975239) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine
PubChem CID3975239
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine
SMILESCCOc1cc(C)c(Cl)cc1C1CC(C)CN1
InChIInChI=1S/C14H20ClNO/c1-4-17-14-6-10(3)12(15)7-11(14)13-5-9(2)8-16-13/h6-7,9,13,16H,4-5,8H2,1-3H3
InChIKeyALDSQYUBBDVHLP-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine?
The IUPAC name of 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine (CID 3975239) is 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine.
What is the SMILES notation for 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine?
The canonical SMILES for 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine is CCOc1cc(C)c(Cl)cc1C1CC(C)CN1.
What is the InChIKey of 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine?
The InChIKey is ALDSQYUBBDVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-4-17-14-6-10(3)12(15)7-11(14)13-5-9(2)8-16-13/h6-7,9,13,16H,4-5,8H2,1-3H3.
What are the key properties of 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine?
2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethoxy-4-methylphenyl)-4-methylpyrrolidine is sourced from PubChem (CID 3975239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).