(E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine

C27H36BrNOSi — CID 10097424

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
• PubChem CID: 10097424
• Molecular Formula: C27H36BrNOSi
• Molecular Weight: 498.58 g/mol
• Exact Mass: 497.17
• IUPAC Name: (E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
• SMILES: CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Br)cc2)c1
• 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+
• InChIKey: IGBLRENREYUMCH-CSKARUKUSA-N
• XLogP: 6.41
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).