3-but-3-enyl-1-(4-methylphenyl)isoquinoline

C20H19N — CID 175496086

IUPAC3-but-3-enyl-1-(4-methylphenyl)isoquinoline
SMILESC=CCCc1cc2ccccc2c(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H19N/c1-3-4-8-18-14-17-7-5-6-9-19(17)20(21-18)16-12-10-15(2)11-13-16/h3,5-7,9-14H,1,4,8H2,2H3
InChIKeyWSSDGKANGNVOKR-UHFFFAOYSA-N
MW273.38 g/mol
LogP5.33
Rot. Bonds4

About 3-but-3-enyl-1-(4-methylphenyl)isoquinoline

3-but-3-enyl-1-(4-methylphenyl)isoquinoline (PubChem CID 175496086) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-but-3-enyl-1-(4-methylphenyl)isoquinoline.

Molecular Properties

Compound Name3-but-3-enyl-1-(4-methylphenyl)isoquinoline
PubChem CID175496086
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name3-but-3-enyl-1-(4-methylphenyl)isoquinoline
SMILESC=CCCc1cc2ccccc2c(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H19N/c1-3-4-8-18-14-17-7-5-6-9-19(17)20(21-18)16-12-10-15(2)11-13-16/h3,5-7,9-14H,1,4,8H2,2H3
InChIKeyWSSDGKANGNVOKR-UHFFFAOYSA-N
XLogP5.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-(4-methylphenyl)isoquinoline?
The IUPAC name of 3-but-3-enyl-1-(4-methylphenyl)isoquinoline (CID 175496086) is 3-but-3-enyl-1-(4-methylphenyl)isoquinoline.
What is the SMILES notation for 3-but-3-enyl-1-(4-methylphenyl)isoquinoline?
The canonical SMILES for 3-but-3-enyl-1-(4-methylphenyl)isoquinoline is C=CCCc1cc2ccccc2c(-c2ccc(C)cc2)n1.
What is the InChIKey of 3-but-3-enyl-1-(4-methylphenyl)isoquinoline?
The InChIKey is WSSDGKANGNVOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c1-3-4-8-18-14-17-7-5-6-9-19(17)20(21-18)16-12-10-15(2)11-13-16/h3,5-7,9-14H,1,4,8H2,2H3.
What are the key properties of 3-but-3-enyl-1-(4-methylphenyl)isoquinoline?
3-but-3-enyl-1-(4-methylphenyl)isoquinoline has a molecular weight of 273.38 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-(4-methylphenyl)isoquinoline is sourced from PubChem (CID 175496086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).