2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride

C22H24ClNOS — CID 174553264

IUPAC2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride
SMILESCl.c1ccc(C(c2ccc(OCC3CCCN3)cc2)c2cccs2)cc1
InChIInChI=1S/C22H23NOS.ClH/c1-2-6-17(7-3-1)22(21-9-5-15-25-21)18-10-12-20(13-11-18)24-16-19-8-4-14-23-19;/h1-3,5-7,9-13,15,19,22-23H,4,8,14,16H2;1H
InChIKeyXLNQCSJDLBCHLS-UHFFFAOYSA-N
MW385.96 g/mol
LogP5.48
Rot. Bonds6

About 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride

2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride (PubChem CID 174553264) has the molecular formula C22H24ClNOS and a molecular weight of 385.96 g/mol. Its IUPAC name is 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride
PubChem CID174553264
Molecular FormulaC22H24ClNOS
Molecular Weight385.96 g/mol
Exact Mass385.13
IUPAC Name2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride
SMILESCl.c1ccc(C(c2ccc(OCC3CCCN3)cc2)c2cccs2)cc1
InChIInChI=1S/C22H23NOS.ClH/c1-2-6-17(7-3-1)22(21-9-5-15-25-21)18-10-12-20(13-11-18)24-16-19-8-4-14-23-19;/h1-3,5-7,9-13,15,19,22-23H,4,8,14,16H2;1H
InChIKeyXLNQCSJDLBCHLS-UHFFFAOYSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.96
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine
CID 69001274
(2R)-2-[[(1S)-1-thiophen-2-ylethoxy]methyl]pyrrolidine
CID 97162429
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
(2R)-2-(2-thiophen-2-ylethoxymethyl)pyrrolidine
CID 102820127
2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine;hydrochloride
CID 69002051
(2S)-2-(thiophen-2-ylmethoxymethyl)pyrrolidine
CID 102820124
2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine;hydrochloride
CID 69001620
1-phenyl-2-(pyrrolidin-2-ylmethoxy)ethanol
CID 106939448
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]pyridine
CID 58852476
2-(2-thiophen-2-ylpropyl)pyrrolidine
CID 112715427

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride?
The IUPAC name of 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride (CID 174553264) is 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride is Cl.c1ccc(C(c2ccc(OCC3CCCN3)cc2)c2cccs2)cc1.
What is the InChIKey of 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride?
The InChIKey is XLNQCSJDLBCHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS.ClH/c1-2-6-17(7-3-1)22(21-9-5-15-25-21)18-10-12-20(13-11-18)24-16-19-8-4-14-23-19;/h1-3,5-7,9-13,15,19,22-23H,4,8,14,16H2;1H.
What are the key properties of 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride?
2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[phenyl(thiophen-2-yl)methyl]phenoxy]methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 174553264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).