1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride

C20H24ClNO2 — CID 174421923

IUPAC1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCN1CC(O)CC1COc1ccccc1C=Cc1ccccc1.Cl
InChIInChI=1S/C20H23NO2.ClH/c1-21-14-19(22)13-18(21)15-23-20-10-6-5-9-17(20)12-11-16-7-3-2-4-8-16;/h2-12,18-19,22H,13-15H2,1H3;1H
InChIKeyVBHQCLRASCDMEH-UHFFFAOYSA-N
MW345.87 g/mol
LogP3.72
Rot. Bonds5

About 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride

1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 174421923) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID174421923
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCN1CC(O)CC1COc1ccccc1C=Cc1ccccc1.Cl
InChIInChI=1S/C20H23NO2.ClH/c1-21-14-19(22)13-18(21)15-23-20-10-6-5-9-17(20)12-11-16-7-3-2-4-8-16;/h2-12,18-19,22H,13-15H2,1H3;1H
InChIKeyVBHQCLRASCDMEH-UHFFFAOYSA-N
XLogP3.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride (CID 174421923) is 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride is CN1CC(O)CC1COc1ccccc1C=Cc1ccccc1.Cl.
What is the InChIKey of 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is VBHQCLRASCDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.ClH/c1-21-14-19(22)13-18(21)15-23-20-10-6-5-9-17(20)12-11-16-7-3-2-4-8-16;/h2-12,18-19,22H,13-15H2,1H3;1H.
What are the key properties of 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride?
1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[2-(2-phenylethenyl)phenoxy]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 174421923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).