1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline

C17H17N — CID 12950081

IUPAC1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline
SMILESCc1ccc(CC2=NCCc3ccccc32)cc1
InChIInChI=1S/C17H17N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h2-9H,10-12H2,1H3
InChIKeyDOZZQXFFCKJCNM-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.58
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline

1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline (PubChem CID 12950081) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline
PubChem CID12950081
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline
SMILESCc1ccc(CC2=NCCc3ccccc32)cc1
InChIInChI=1S/C17H17N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h2-9H,10-12H2,1H3
InChIKeyDOZZQXFFCKJCNM-UHFFFAOYSA-N
XLogP3.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline (CID 12950081) is 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline is Cc1ccc(CC2=NCCc3ccccc32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline?
The InChIKey is DOZZQXFFCKJCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h2-9H,10-12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline?
1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline has a molecular weight of 235.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 12950081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).