1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol

C20H31BrN2O3 — CID 142298892

IUPAC1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol
SMILESOC1CCN(CCCOc2ccc(Br)cc2OCCCN2CCCC2)C1
InChIInChI=1S/C20H31BrN2O3/c21-17-5-6-19(25-13-4-11-23-12-7-18(24)16-23)20(15-17)26-14-3-10-22-8-1-2-9-22/h5-6,15,18,24H,1-4,7-14,16H2
InChIKeyRDWKJYBSVWKNJF-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.15
Rot. Bonds10

About 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol

1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol (PubChem CID 142298892) has the molecular formula C20H31BrN2O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol
PubChem CID142298892
Molecular FormulaC20H31BrN2O3
Molecular Weight427.38 g/mol
Exact Mass426.15
IUPAC Name1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol
SMILESOC1CCN(CCCOc2ccc(Br)cc2OCCCN2CCCC2)C1
InChIInChI=1S/C20H31BrN2O3/c21-17-5-6-19(25-13-4-11-23-12-7-18(24)16-23)20(15-17)26-14-3-10-22-8-1-2-9-22/h5-6,15,18,24H,1-4,7-14,16H2
InChIKeyRDWKJYBSVWKNJF-UHFFFAOYSA-N
XLogP3.15
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol (CID 142298892) is 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol is OC1CCN(CCCOc2ccc(Br)cc2OCCCN2CCCC2)C1.
What is the InChIKey of 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol?
The InChIKey is RDWKJYBSVWKNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3/c21-17-5-6-19(25-13-4-11-23-12-7-18(24)16-23)20(15-17)26-14-3-10-22-8-1-2-9-22/h5-6,15,18,24H,1-4,7-14,16H2.
What are the key properties of 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol?
1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 427.38 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 142298892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).