3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline

C28H40N2Si — CID 154489394

IUPAC3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(N([SiH3])C(C)(C)c2ccccc2C)c1
InChIInChI=1S/C28H40N2Si/c1-8-29(20-13-9-12-19-27(3,4)5)22-24-16-14-17-25(21-24)30(31)28(6,7)26-18-11-10-15-23(26)2/h9-11,13-18,21H,8,20,22H2,1-7,31H3/b13-9+
InChIKeyFYYXCZJXTALUJA-UKTHLTGXSA-N
MW432.73 g/mol
LogP5.44
Rot. Bonds8

About 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline

3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline (PubChem CID 154489394) has the molecular formula C28H40N2Si and a molecular weight of 432.73 g/mol. Its IUPAC name is 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline.

Molecular Properties

Compound Name3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline
PubChem CID154489394
Molecular FormulaC28H40N2Si
Molecular Weight432.73 g/mol
Exact Mass432.30
IUPAC Name3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(N([SiH3])C(C)(C)c2ccccc2C)c1
InChIInChI=1S/C28H40N2Si/c1-8-29(20-13-9-12-19-27(3,4)5)22-24-16-14-17-25(21-24)30(31)28(6,7)26-18-11-10-15-23(26)2/h9-11,13-18,21H,8,20,22H2,1-7,31H3/b13-9+
InChIKeyFYYXCZJXTALUJA-UKTHLTGXSA-N
XLogP5.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
CID 173333304
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
CID 54219494
1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
CID 90986162
(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
CID 139847530
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
(E)-N-[[3-[[dimethyl-(3-methylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10320682
3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
(E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10097424
(E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19917170
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 54083158
2-[2-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-3-methylphenyl]propan-2-ol
CID 90926078

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline?
The IUPAC name of 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline (CID 154489394) is 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline.
What is the SMILES notation for 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline?
The canonical SMILES for 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(N([SiH3])C(C)(C)c2ccccc2C)c1.
What is the InChIKey of 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline?
The InChIKey is FYYXCZJXTALUJA-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H40N2Si/c1-8-29(20-13-9-12-19-27(3,4)5)22-24-16-14-17-25(21-24)30(31)28(6,7)26-18-11-10-15-23(26)2/h9-11,13-18,21H,8,20,22H2,1-7,31H3/b13-9+.
What are the key properties of 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline?
3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline has a molecular weight of 432.73 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline is sourced from PubChem (CID 154489394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).