2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride

C23H25Cl2FN2O2 — CID 10114886

IUPAC2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cncc(CNCCOc3ccc4c(c3)CCCO4)c2)cc1
InChIInChI=1S/C23H23FN2O2.2ClH/c24-21-5-3-18(4-6-21)20-12-17(15-26-16-20)14-25-9-11-27-22-7-8-23-19(13-22)2-1-10-28-23;;/h3-8,12-13,15-16,25H,1-2,9-11,14H2;2*1H
InChIKeySMONTVLFTZHGCE-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.22
Rot. Bonds7

About 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride

2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride (PubChem CID 10114886) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
PubChem CID10114886
Molecular FormulaC23H25Cl2FN2O2
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cncc(CNCCOc3ccc4c(c3)CCCO4)c2)cc1
InChIInChI=1S/C23H23FN2O2.2ClH/c24-21-5-3-18(4-6-21)20-12-17(15-26-16-20)14-25-9-11-27-22-7-8-23-19(13-22)2-1-10-28-23;;/h3-8,12-13,15-16,25H,1-2,9-11,14H2;2*1H
InChIKeySMONTVLFTZHGCE-UHFFFAOYSA-N
XLogP5.22
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride
CID 10203552
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-naphthalen-1-yloxyethanamine
CID 19079499
4-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-inden-2-ol
CID 142659409
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-phenoxyethanamine
CID 61038414
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 110784257
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-methyl-2-phenoxyethanamine
CID 19079462
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]urea
CID 86952371
5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-2-fluoropyridine
CID 113296520
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
1-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]pyrrole
CID 174585174
3-(3,4-dihydro-2H-chromen-6-yloxy)-N,N-dimethylpropanamide
CID 141195389
6-[5-(3-ethoxypropoxy)pentoxy]-3,4-dihydro-2H-chromene
CID 170004659

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride (CID 10114886) is 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride is Cl.Cl.Fc1ccc(-c2cncc(CNCCOc3ccc4c(c3)CCCO4)c2)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
The InChIKey is SMONTVLFTZHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2.2ClH/c24-21-5-3-18(4-6-21)20-12-17(15-26-16-20)14-25-9-11-27-22-7-8-23-19(13-22)2-1-10-28-23;;/h3-8,12-13,15-16,25H,1-2,9-11,14H2;2*1H.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride?
2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride has a molecular weight of 451.37 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yloxy)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]ethanamine;dihydrochloride is sourced from PubChem (CID 10114886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).