1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline

C20H19N — CID 163592988

IUPAC1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
SMILESC=C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1
InChIInChI=1S/C20H19N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-12H,1H2,2-4H3
InChIKeyFPLMMZPVTHWSSP-UHFFFAOYSA-N
MW273.38 g/mol
LogP5.55
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline

1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline (PubChem CID 163592988) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
PubChem CID163592988
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
SMILESC=C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1
InChIInChI=1S/C20H19N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-12H,1H2,2-4H3
InChIKeyFPLMMZPVTHWSSP-UHFFFAOYSA-N
XLogP5.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline (CID 163592988) is 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline is C=C(C)c1ccc2c(-c3cc(C)cc(C)c3)nccc2c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline?
The InChIKey is FPLMMZPVTHWSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-12H,1H2,2-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline?
1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline has a molecular weight of 273.38 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline is sourced from PubChem (CID 163592988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).