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

C26H30N2O — CID 19744714

IUPAC3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C26H30N2O/c1-5-28(16-8-6-7-15-26(2,3)4)20-23-12-10-14-25(18-23)29-21-24-13-9-11-22(17-24)19-27/h6,8-14,17-18H,5,16,20-21H2,1-4H3/b8-6+
InChIKeyMPZCNUWBBPCFMU-SOFGYWHQSA-N
MW386.54 g/mol
LogP5.56
Rot. Bonds8

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

3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 19744714) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
PubChem CID19744714
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C26H30N2O/c1-5-28(16-8-6-7-15-26(2,3)4)20-23-12-10-14-25(18-23)29-21-24-13-9-11-22(17-24)19-27/h6,8-14,17-18H,5,16,20-21H2,1-4H3/b8-6+
InChIKeyMPZCNUWBBPCFMU-SOFGYWHQSA-N
XLogP5.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744678
(E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744820
(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 19744719
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
(E)-N-[[3-[[dimethyl-(3-methylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10320682
(E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10097424
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 54567158
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
CID 54219494
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
CID 173333304

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile (CID 19744714) is 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is MPZCNUWBBPCFMU-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H30N2O/c1-5-28(16-8-6-7-15-26(2,3)4)20-23-12-10-14-25(18-23)29-21-24-13-9-11-22(17-24)19-27/h6,8-14,17-18H,5,16,20-21H2,1-4H3/b8-6+.
What are the key properties of 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile?
3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 386.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 19744714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).