2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C15H20ClNO2 — CID 77051892

IUPAC2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CC=CCCl)CC2
InChIInChI=1S/C15H20ClNO2/c1-18-14-9-12-5-8-17(7-4-3-6-16)11-13(12)10-15(14)19-2/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyRWPYMOWOMTYEAE-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.86
Rot. Bonds5

About 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 77051892) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID77051892
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CC=CCCl)CC2
InChIInChI=1S/C15H20ClNO2/c1-18-14-9-12-5-8-17(7-4-3-6-16)11-13(12)10-15(14)19-2/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyRWPYMOWOMTYEAE-UHFFFAOYSA-N
XLogP2.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-2-amine
CID 60853318
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43199554

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 77051892) is 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CC=CCCl)CC2.
What is the InChIKey of 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is RWPYMOWOMTYEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-18-14-9-12-5-8-17(7-4-3-6-16)11-13(12)10-15(14)19-2/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 281.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 77051892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).