1-[(4-methoxyphenyl)methyl]isoquinoline

C17H15NO — CID 619221

IUPAC1-[(4-methoxyphenyl)methyl]isoquinoline
SMILESCOc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C17H15NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h2-11H,12H2,1H3
InChIKeyBYWUJWHEAQYATL-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.83
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]isoquinoline

1-[(4-methoxyphenyl)methyl]isoquinoline (PubChem CID 619221) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]isoquinoline.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]isoquinoline
PubChem CID619221
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name1-[(4-methoxyphenyl)methyl]isoquinoline
SMILESCOc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C17H15NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h2-11H,12H2,1H3
InChIKeyBYWUJWHEAQYATL-UHFFFAOYSA-N
XLogP3.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]isoquinoline?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]isoquinoline (CID 619221) is 1-[(4-methoxyphenyl)methyl]isoquinoline.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]isoquinoline?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]isoquinoline is COc1ccc(Cc2nccc3ccccc23)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]isoquinoline?
The InChIKey is BYWUJWHEAQYATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h2-11H,12H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]isoquinoline?
1-[(4-methoxyphenyl)methyl]isoquinoline has a molecular weight of 249.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]isoquinoline is sourced from PubChem (CID 619221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).