3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine

C18H20ClNO2 — CID 67349241

IUPAC3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
SMILESCc1ccc(Oc2cc(Cl)ccc2OC2CCN(C)C2)cc1
InChIInChI=1S/C18H20ClNO2/c1-13-3-6-15(7-4-13)21-18-11-14(19)5-8-17(18)22-16-9-10-20(2)12-16/h3-8,11,16H,9-10,12H2,1-2H3
InChIKeyQDYKMINUFJTWFY-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.52
Rot. Bonds4

About 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine

3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine (PubChem CID 67349241) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
PubChem CID67349241
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
SMILESCc1ccc(Oc2cc(Cl)ccc2OC2CCN(C)C2)cc1
InChIInChI=1S/C18H20ClNO2/c1-13-3-6-15(7-4-13)21-18-11-14(19)5-8-17(18)22-16-9-10-20(2)12-16/h3-8,11,16H,9-10,12H2,1-2H3
InChIKeyQDYKMINUFJTWFY-UHFFFAOYSA-N
XLogP4.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine?
The IUPAC name of 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine (CID 67349241) is 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine.
What is the SMILES notation for 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine?
The canonical SMILES for 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine is Cc1ccc(Oc2cc(Cl)ccc2OC2CCN(C)C2)cc1.
What is the InChIKey of 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine?
The InChIKey is QDYKMINUFJTWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-13-3-6-15(7-4-13)21-18-11-14(19)5-8-17(18)22-16-9-10-20(2)12-16/h3-8,11,16H,9-10,12H2,1-2H3.
What are the key properties of 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine?
3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine has a molecular weight of 317.82 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine is sourced from PubChem (CID 67349241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).