(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

C27H36ClNOS — CID 19916971

IUPAC(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
SMILESCCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COC/C=C/c2ccsc2)c1.Cl
InChIInChI=1S/C27H35NOS.ClH/c1-5-16-28(17-8-6-7-15-27(2,3)4)21-25-11-9-12-26(20-25)22-29-18-10-13-24-14-19-30-23-24;/h6,8-14,19-20,23H,5,16-18,21-22H2,1-4H3;1H/b8-6+,13-10+;
InChIKeyIAIKBIFQJJXDPF-PFILFEQJSA-N
MW458.11 g/mol
LogP7.22
Rot. Bonds11

About (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

(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 (PubChem CID 19916971) has the molecular formula C27H36ClNOS and a molecular weight of 458.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19916971
Molecular FormulaC27H36ClNOS
Molecular Weight458.11 g/mol
Exact Mass457.22
IUPAC Name(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
SMILESCCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COC/C=C/c2ccsc2)c1.Cl
InChIInChI=1S/C27H35NOS.ClH/c1-5-16-28(17-8-6-7-15-27(2,3)4)21-25-11-9-12-26(20-25)22-29-18-10-13-24-14-19-30-23-24;/h6,8-14,19-20,23H,5,16-18,21-22H2,1-4H3;1H/b8-6+,13-10+;
InChIKeyIAIKBIFQJJXDPF-PFILFEQJSA-N
XLogP7.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
CID 54219494
(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]-N-ethylaniline
CID 173333304
3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan
CID 19390200
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine
CID 67892751
1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
CID 90986162
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 78118624

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COC/C=C/c2ccsc2)c1.Cl.
What is the InChIKey of (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?
The InChIKey is IAIKBIFQJJXDPF-PFILFEQJSA-N. The full InChI is InChI=1S/C27H35NOS.ClH/c1-5-16-28(17-8-6-7-15-27(2,3)4)21-25-11-9-12-26(20-25)22-29-18-10-13-24-14-19-30-23-24;/h6,8-14,19-20,23H,5,16-18,21-22H2,1-4H3;1H/b8-6+,13-10+;.
What are the key properties of (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?
(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 has a molecular weight of 458.11 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19916971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).