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

C25H28N2O — CID 54567158

IUPAC2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C25H28N2O/c1-25(2,3)15-8-5-9-16-27(4)19-21-11-10-14-24(17-21)28-20-23-13-7-6-12-22(23)18-26/h5-7,9-14,17H,16,19-20H2,1-4H3
InChIKeyZUQUCSXYFYDGNK-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.17
Rot. Bonds7

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

2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 54567158) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID54567158
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
SMILESCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C25H28N2O/c1-25(2,3)15-8-5-9-16-27(4)19-21-11-10-14-24(17-21)28-20-23-13-7-6-12-22(23)18-26/h5-7,9-14,17H,16,19-20H2,1-4H3
InChIKeyZUQUCSXYFYDGNK-UHFFFAOYSA-N
XLogP5.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54528054
(E)-N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744750
(E)-N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744607
(E)-N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 19744606
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 86755956
(E)-N,6,6-trimethyl-N-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744676
(E)-N,6,6-trimethyl-N-[[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744424
3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile (CID 54567158) is 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile is CN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is ZUQUCSXYFYDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O/c1-25(2,3)15-8-5-9-16-27(4)19-21-11-10-14-24(17-21)28-20-23-13-7-6-12-22(23)18-26/h5-7,9-14,17H,16,19-20H2,1-4H3.
What are the key properties of 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile?
2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 372.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 54567158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).