2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride

C21H21Cl2FN2O3 — CID 10203552

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cncc(CNCCOc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C21H19FN2O3.2ClH/c22-18-3-1-16(2-4-18)17-9-15(12-24-13-17)11-23-7-8-25-19-5-6-20-21(10-19)27-14-26-20;;/h1-6,9-10,12-13,23H,7-8,11,14H2;2*1H
InChIKeyIOZLVQIJFJKGKE-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.63
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride

2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride (PubChem CID 10203552) has the molecular formula C21H21Cl2FN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
PubChem CID10203552
Molecular FormulaC21H21Cl2FN2O3
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cncc(CNCCOc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C21H19FN2O3.2ClH/c22-18-3-1-16(2-4-18)17-9-15(12-24-13-17)11-23-7-8-25-19-5-6-20-21(10-19)27-14-26-20;;/h1-6,9-10,12-13,23H,7-8,11,14H2;2*1H
InChIKeyIOZLVQIJFJKGKE-UHFFFAOYSA-N
XLogP4.63
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.63
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 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride (CID 10203552) is 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride is Cl.Cl.Fc1ccc(-c2cncc(CNCCOc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
The InChIKey is IOZLVQIJFJKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3.2ClH/c22-18-3-1-16(2-4-18)17-9-15(12-24-13-17)11-23-7-8-25-19-5-6-20-21(10-19)27-14-26-20;;/h1-6,9-10,12-13,23H,7-8,11,14H2;2*1H.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride has a molecular weight of 439.31 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride is sourced from PubChem (CID 10203552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).