About N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (PubChem CID 59323256) has the molecular formula C28H31F2N3
and a molecular weight of 447.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.
Molecular Properties
| Compound Name | N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline |
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| PubChem CID | 59323256 |
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| Molecular Formula | C28H31F2N3 |
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| Molecular Weight | 447.57 g/mol |
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| Exact Mass | 447.25 |
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| IUPAC Name | N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline |
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| SMILES | Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc(NC3CC3)cc2)cc1 |
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| InChI | InChI=1S/C28H31F2N3/c29-24-6-1-20(2-7-24)15-28-17-23-16-25(30)8-5-22(23)19-33(28)14-13-31-18-21-3-9-26(10-4-21)32-27-11-12-27/h1-10,16,27-28,31-32H,11-15,17-19H2 |
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| InChIKey | TUOHQDZMLRWNSH-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 27.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.57 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The IUPAC name of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (CID 59323256) is N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.
What is the SMILES notation for N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The canonical SMILES for N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc(NC3CC3)cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The InChIKey is TUOHQDZMLRWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3/c29-24-6-1-20(2-7-24)15-28-17-23-16-25(30)8-5-22(23)19-33(28)14-13-31-18-21-3-9-26(10-4-21)32-27-11-12-27/h1-10,16,27-28,31-32H,11-15,17-19H2.
What are the key properties of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline has a molecular weight of 447.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is sourced from PubChem (CID 59323256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).