About 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol
1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol (PubChem CID 143401711) has the molecular formula C33H36BrN3O
and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol.
Molecular Properties
| Compound Name | 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol |
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| PubChem CID | 143401711 |
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| Molecular Formula | C33H36BrN3O |
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| Molecular Weight | 570.58 g/mol |
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| Exact Mass | 569.20 |
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| IUPAC Name | 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol |
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| SMILES | CN(C)CCC(O)(C1=CC(Br)Cc2cc(Cc3ccccc3)c(N(C)C)nc21)c1cccc2ccccc12 |
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| InChI | InChI=1S/C33H36BrN3O/c1-36(2)18-17-33(38,29-16-10-14-24-13-8-9-15-28(24)29)30-22-27(34)21-25-20-26(19-23-11-6-5-7-12-23)32(37(3)4)35-31(25)30/h5-16,20,22,27,38H,17-19,21H2,1-4H3 |
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| InChIKey | ZFTSOBFBKHFECV-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 39.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.58 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol?
The IUPAC name of 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol (CID 143401711) is 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol.
What is the SMILES notation for 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol?
The canonical SMILES for 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol is CN(C)CCC(O)(C1=CC(Br)Cc2cc(Cc3ccccc3)c(N(C)C)nc21)c1cccc2ccccc12.
What is the InChIKey of 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol?
The InChIKey is ZFTSOBFBKHFECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN3O/c1-36(2)18-17-33(38,29-16-10-14-24-13-8-9-15-28(24)29)30-22-27(34)21-25-20-26(19-23-11-6-5-7-12-23)32(37(3)4)35-31(25)30/h5-16,20,22,27,38H,17-19,21H2,1-4H3.
What are the key properties of 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol?
1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol has a molecular weight of 570.58 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol is sourced from PubChem (CID 143401711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).