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

C20H27NO2 — CID 86747787

IUPACmethyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H27NO2/c1-6-21(14-9-7-8-13-20(2,3)4)16-17-11-10-12-18(15-17)19(22)23-5/h7,9-12,15H,6,14,16H2,1-5H3/b9-7+
InChIKeyCLMHKHUFGSVXLD-VQHVLOKHSA-N
MW313.44 g/mol
LogP3.90
Rot. Bonds6

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

methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate (PubChem CID 86747787) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
PubChem CID86747787
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namemethyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H27NO2/c1-6-21(14-9-7-8-13-20(2,3)4)16-17-11-10-12-18(15-17)19(22)23-5/h7,9-12,15H,6,14,16H2,1-5H3/b9-7+
InChIKeyCLMHKHUFGSVXLD-VQHVLOKHSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
CID 90986162
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
(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
CID 139847530
3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 73447789
3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-N-[2-(2-methylphenyl)propan-2-yl]-N-silylaniline
CID 154489394
(E)-N-[[3-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10097424
(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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate (CID 86747787) is methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate?
The InChIKey is CLMHKHUFGSVXLD-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H27NO2/c1-6-21(14-9-7-8-13-20(2,3)4)16-17-11-10-12-18(15-17)19(22)23-5/h7,9-12,15H,6,14,16H2,1-5H3/b9-7+.
What are the key properties of methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate?
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate has a molecular weight of 313.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate is sourced from PubChem (CID 86747787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).