About [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine
[2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine (PubChem CID 68517339) has the molecular formula C34H33ClN6O2
and a molecular weight of 593.13 g/mol. Its IUPAC name is [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine.
Molecular Properties
| Compound Name | [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine |
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| PubChem CID | 68517339 |
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| Molecular Formula | C34H33ClN6O2 |
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| Molecular Weight | 593.13 g/mol |
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| Exact Mass | 592.24 |
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| IUPAC Name | [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine |
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| SMILES | COc1ccc(C(N)c2nc(CCl)nc3ccccc23)cc1.COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C17H16ClN3O.C17H17N3O/c1-22-12-8-6-11(7-9-12)16(19)17-13-4-2-3-5-14(13)20-15(10-18)21-17;1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h2-9,16H,10,19H2,1H3;4-11H,1-3H3 |
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| InChIKey | SMEARHSBTUSANS-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 99.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.13 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine?
The IUPAC name of [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine (CID 68517339) is [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine.
What is the SMILES notation for [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine?
The canonical SMILES for [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine is COc1ccc(C(N)c2nc(CCl)nc3ccccc23)cc1.COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1.
What is the InChIKey of [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine?
The InChIKey is SMEARHSBTUSANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O.C17H17N3O/c1-22-12-8-6-11(7-9-12)16(19)17-13-4-2-3-5-14(13)20-15(10-18)21-17;1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h2-9,16H,10,19H2,1H3;4-11H,1-3H3.
What are the key properties of [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine?
[2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine has a molecular weight of 593.13 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine is sourced from PubChem (CID 68517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).