(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine

C31H36N2 — CID 19744828

IUPAC(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(/C=C/c2cccc(-n3cccc3)c2)c1
InChIInChI=1S/C31H36N2/c1-5-20-32(21-8-6-7-19-31(2,3)4)26-29-15-11-13-27(24-29)17-18-28-14-12-16-30(25-28)33-22-9-10-23-33/h6,8-18,22-25H,5,20-21,26H2,1-4H3/b8-6+,18-17+
InChIKeyDYXGWAWUFWLBQQ-AHZJGFFMSA-N
MW436.64 g/mol
LogP7.47
Rot. Bonds9

About (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine

(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19744828) has the molecular formula C31H36N2 and a molecular weight of 436.64 g/mol. Its IUPAC name is (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
PubChem CID19744828
Molecular FormulaC31H36N2
Molecular Weight436.64 g/mol
Exact Mass436.29
IUPAC Name(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(/C=C/c2cccc(-n3cccc3)c2)c1
InChIInChI=1S/C31H36N2/c1-5-20-32(21-8-6-7-19-31(2,3)4)26-29-15-11-13-27(24-29)17-18-28-14-12-16-30(25-28)33-22-9-10-23-33/h6,8-18,22-25H,5,20-21,26H2,1-4H3/b8-6+,18-17+
InChIKeyDYXGWAWUFWLBQQ-AHZJGFFMSA-N
XLogP7.47
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
CID 139847530
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
CID 54219494
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
(E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19916971
1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
CID 90986162
(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744678
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
CID 173333304
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
(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
N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 73447789
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 (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (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) is (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine is CCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(/C=C/c2cccc(-n3cccc3)c2)c1.
What is the InChIKey of (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is DYXGWAWUFWLBQQ-AHZJGFFMSA-N. The full InChI is InChI=1S/C31H36N2/c1-5-20-32(21-8-6-7-19-31(2,3)4)26-29-15-11-13-27(24-29)17-18-28-14-12-16-30(25-28)33-22-9-10-23-33/h6,8-18,22-25H,5,20-21,26H2,1-4H3/b8-6+,18-17+.
What are the key properties of (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 436.64 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).