About N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 143796536) has the molecular formula C32H40F3N3O
and a molecular weight of 539.69 g/mol. Its IUPAC name is N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
Molecular Properties
| Compound Name | N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine |
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| PubChem CID | 143796536 |
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| Molecular Formula | C32H40F3N3O |
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| Molecular Weight | 539.69 g/mol |
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| Exact Mass | 539.31 |
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| IUPAC Name | N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine |
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| SMILES | CCC1(NCCCOc2cc(Nc3cc(C)nc4ccccc34)cc(C(F)(F)F)c2)CC2CC(C)CC(C2)C1 |
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| InChI | InChI=1S/C32H40F3N3O/c1-4-31(19-23-12-21(2)13-24(15-23)20-31)36-10-7-11-39-27-17-25(32(33,34)35)16-26(18-27)38-30-14-22(3)37-29-9-6-5-8-28(29)30/h5-6,8-9,14,16-18,21,23-24,36H,4,7,10-13,15,19-20H2,1-3H3,(H,37,38) |
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| InChIKey | NRIWWDXTMHNGOJ-UHFFFAOYSA-N |
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| XLogP | 8.66 |
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| TPSA | 46.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.69 |
| LogP ≤ 5 | 8.66 |
| 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 N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 143796536) is N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is CCC1(NCCCOc2cc(Nc3cc(C)nc4ccccc34)cc(C(F)(F)F)c2)CC2CC(C)CC(C2)C1.
What is the InChIKey of N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is NRIWWDXTMHNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O/c1-4-31(19-23-12-21(2)13-24(15-23)20-31)36-10-7-11-39-27-17-25(32(33,34)35)16-26(18-27)38-30-14-22(3)37-29-9-6-5-8-28(29)30/h5-6,8-9,14,16-18,21,23-24,36H,4,7,10-13,15,19-20H2,1-3H3,(H,37,38).
What are the key properties of N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 539.69 g/mol, XLogP of 8.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 143796536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).