(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol

C23H33NO — CID 139847530

IUPAC(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(/C=C/C(C)(C)O)c1
InChIInChI=1S/C23H33NO/c1-7-24(17-10-8-9-15-22(2,3)4)19-21-13-11-12-20(18-21)14-16-23(5,6)25/h8,10-14,16,18,25H,7,17,19H2,1-6H3/b10-8+,16-14+
InChIKeyFMQMADITVWRFEZ-QBTNJIBQSA-N
MW339.52 g/mol
LogP4.90
Rot. Bonds7

About (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol

(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol (PubChem CID 139847530) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
PubChem CID139847530
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(/C=C/C(C)(C)O)c1
InChIInChI=1S/C23H33NO/c1-7-24(17-10-8-9-15-22(2,3)4)19-21-13-11-12-20(18-21)14-16-23(5,6)25/h8,10-14,16,18,25H,7,17,19H2,1-6H3/b10-8+,16-14+
InChIKeyFMQMADITVWRFEZ-QBTNJIBQSA-N
XLogP4.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol with MolForge

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Related Compounds

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
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
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
CID 173333304
(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744828
(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
3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline
CID 154489394
3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
(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-[[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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol (CID 139847530) is (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(/C=C/C(C)(C)O)c1.
What is the InChIKey of (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol?
The InChIKey is FMQMADITVWRFEZ-QBTNJIBQSA-N. The full InChI is InChI=1S/C23H33NO/c1-7-24(17-10-8-9-15-22(2,3)4)19-21-13-11-12-20(18-21)14-16-23(5,6)25/h8,10-14,16,18,25H,7,17,19H2,1-6H3/b10-8+,16-14+.
What are the key properties of (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol?
(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol has a molecular weight of 339.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 139847530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).