About (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
(E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 10097424) has the molecular formula C27H36BrNOSi
and a molecular weight of 498.58 g/mol. Its IUPAC name is (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine.
Molecular Properties
| Compound Name | (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine |
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| PubChem CID | 10097424 |
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| Molecular Formula | C27H36BrNOSi |
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| Molecular Weight | 498.58 g/mol |
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| Exact Mass | 497.17 |
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| IUPAC Name | (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine |
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| SMILES | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Br)cc2)c1 |
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| InChI | InChI=1S/C27H36BrNOSi/c1-7-29(19-10-8-9-18-27(2,3)4)21-23-12-11-13-25(20-23)30-22-31(5,6)26-16-14-24(28)15-17-26/h8,10-17,20H,7,19,21-22H2,1-6H3/b10-8+ |
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| InChIKey | IGBLRENREYUMCH-CSKARUKUSA-N |
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| XLogP | 6.41 |
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| TPSA | 12.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.58 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine (CID 10097424) is (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Br)cc2)c1.
What is the InChIKey of (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is IGBLRENREYUMCH-CSKARUKUSA-N. The full InChI is InChI=1S/C27H36BrNOSi/c1-7-29(19-10-8-9-18-27(2,3)4)21-23-12-11-13-25(20-23)30-22-31(5,6)26-16-14-24(28)15-17-26/h8,10-17,20H,7,19,21-22H2,1-6H3/b10-8+.
What are the key properties of (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
(E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 498.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 10097424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).