6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline

C21H23N — CID 130343559

IUPAC6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
SMILESCc1cc(C)c(C)c(-c2nccc3cc(C(C)C)ccc23)c1
InChIInChI=1S/C21H23N/c1-13(2)17-6-7-19-18(12-17)8-9-22-21(19)20-11-14(3)10-15(4)16(20)5/h6-13H,1-5H3
InChIKeyYSJANCYJKAJRAR-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.95
Rot. Bonds2

About 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline

6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline (PubChem CID 130343559) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline.

Molecular Properties

Compound Name6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
PubChem CID130343559
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
SMILESCc1cc(C)c(C)c(-c2nccc3cc(C(C)C)ccc23)c1
InChIInChI=1S/C21H23N/c1-13(2)17-6-7-19-18(12-17)8-9-22-21(19)20-11-14(3)10-15(4)16(20)5/h6-13H,1-5H3
InChIKeyYSJANCYJKAJRAR-UHFFFAOYSA-N
XLogP5.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline?
The IUPAC name of 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline (CID 130343559) is 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline.
What is the SMILES notation for 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline?
The canonical SMILES for 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline is Cc1cc(C)c(C)c(-c2nccc3cc(C(C)C)ccc23)c1.
What is the InChIKey of 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline?
The InChIKey is YSJANCYJKAJRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-13(2)17-6-7-19-18(12-17)8-9-22-21(19)20-11-14(3)10-15(4)16(20)5/h6-13H,1-5H3.
What are the key properties of 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline?
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline has a molecular weight of 289.42 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline is sourced from PubChem (CID 130343559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).