4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile

C28H36N2OSi — CID 10411224

IUPAC4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H36N2OSi/c1-7-30(19-10-8-9-18-28(2,3)4)22-25-12-11-13-26(20-25)31-23-32(5,6)27-16-14-24(21-29)15-17-27/h8,10-17,20H,7,19,22-23H2,1-6H3/b10-8+
InChIKeyLIDUGWDLSDKCLM-CSKARUKUSA-N
MW444.70 g/mol
LogP5.52
Rot. Bonds9

About 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile

4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile (PubChem CID 10411224) has the molecular formula C28H36N2OSi and a molecular weight of 444.70 g/mol. Its IUPAC name is 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile
PubChem CID10411224
Molecular FormulaC28H36N2OSi
Molecular Weight444.70 g/mol
Exact Mass444.26
IUPAC Name4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H36N2OSi/c1-7-30(19-10-8-9-18-28(2,3)4)22-25-12-11-13-26(20-25)31-23-32(5,6)27-16-14-24(21-29)15-17-27/h8,10-17,20H,7,19,22-23H2,1-6H3/b10-8+
InChIKeyLIDUGWDLSDKCLM-CSKARUKUSA-N
XLogP5.52
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile?
The IUPAC name of 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile (CID 10411224) is 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile?
The canonical SMILES for 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile?
The InChIKey is LIDUGWDLSDKCLM-CSKARUKUSA-N. The full InChI is InChI=1S/C28H36N2OSi/c1-7-30(19-10-8-9-18-28(2,3)4)22-25-12-11-13-26(20-25)31-23-32(5,6)27-16-14-24(21-29)15-17-27/h8,10-17,20H,7,19,22-23H2,1-6H3/b10-8+.
What are the key properties of 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile?
4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile has a molecular weight of 444.70 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzonitrile is sourced from PubChem (CID 10411224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).