About 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline
4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline (PubChem CID 25157597) has the molecular formula C28H33F2N3O
and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline.
Molecular Properties
| Compound Name | 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline |
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| PubChem CID | 25157597 |
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| Molecular Formula | C28H33F2N3O |
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| Molecular Weight | 465.59 g/mol |
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| Exact Mass | 465.26 |
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| IUPAC Name | 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline |
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| SMILES | COCCNc1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C28H33F2N3O/c1-34-15-13-32-27-10-4-22(5-11-27)19-31-12-14-33-20-23-6-9-26(30)17-24(23)18-28(33)16-21-2-7-25(29)8-3-21/h2-11,17,28,31-32H,12-16,18-20H2,1H3 |
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| InChIKey | LGLSWIYCJZCHHJ-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 36.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.59 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline?
The IUPAC name of 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline (CID 25157597) is 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline?
The canonical SMILES for 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline is COCCNc1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline?
The InChIKey is LGLSWIYCJZCHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O/c1-34-15-13-32-27-10-4-22(5-11-27)19-31-12-14-33-20-23-6-9-26(30)17-24(23)18-28(33)16-21-2-7-25(29)8-3-21/h2-11,17,28,31-32H,12-16,18-20H2,1H3.
What are the key properties of 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline?
4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline has a molecular weight of 465.59 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 25157597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).