4-benzylbenzo[h]isoquinoline

C20H15N — CID 146445441

IUPAC4-benzylbenzo[h]isoquinoline
SMILESc1ccc(Cc2cncc3c2ccc2ccccc23)cc1
InChIInChI=1S/C20H15N/c1-2-6-15(7-3-1)12-17-13-21-14-20-18-9-5-4-8-16(18)10-11-19(17)20/h1-11,13-14H,12H2
InChIKeyMDLDFVAVUODMDM-UHFFFAOYSA-N
MW269.35 g/mol
LogP4.98
Rot. Bonds2

About 4-benzylbenzo[h]isoquinoline

4-benzylbenzo[h]isoquinoline (PubChem CID 146445441) has the molecular formula C20H15N and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-benzylbenzo[h]isoquinoline.

Molecular Properties

Compound Name4-benzylbenzo[h]isoquinoline
PubChem CID146445441
Molecular FormulaC20H15N
Molecular Weight269.35 g/mol
Exact Mass269.12
IUPAC Name4-benzylbenzo[h]isoquinoline
SMILESc1ccc(Cc2cncc3c2ccc2ccccc23)cc1
InChIInChI=1S/C20H15N/c1-2-6-15(7-3-1)12-17-13-21-14-20-18-9-5-4-8-16(18)10-11-19(17)20/h1-11,13-14H,12H2
InChIKeyMDLDFVAVUODMDM-UHFFFAOYSA-N
XLogP4.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-benzylbenzo[h]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-fluorophenyl)methyl]isoquinoline
CID 15082834
2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
1,5-dibenzylnaphthalene;2,6-dibenzylnaphthalene
CID 123254467
2-benzyl-1-methoxynaphthalene
CID 15617899
chrysene;iron
CID 157379031
4-benzyl-6-piperidin-4-yloxyisoquinoline;hydrochloride
CID 162318656
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
CID 174289560
isoquinolin-4-ylmethanethiol
CID 104505444
10-benzylphenanthrene-2-carbonitrile
CID 162401077

Frequently Asked Questions

What is the IUPAC name of 4-benzylbenzo[h]isoquinoline?
The IUPAC name of 4-benzylbenzo[h]isoquinoline (CID 146445441) is 4-benzylbenzo[h]isoquinoline.
What is the SMILES notation for 4-benzylbenzo[h]isoquinoline?
The canonical SMILES for 4-benzylbenzo[h]isoquinoline is c1ccc(Cc2cncc3c2ccc2ccccc23)cc1.
What is the InChIKey of 4-benzylbenzo[h]isoquinoline?
The InChIKey is MDLDFVAVUODMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N/c1-2-6-15(7-3-1)12-17-13-21-14-20-18-9-5-4-8-16(18)10-11-19(17)20/h1-11,13-14H,12H2.
What are the key properties of 4-benzylbenzo[h]isoquinoline?
4-benzylbenzo[h]isoquinoline has a molecular weight of 269.35 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylbenzo[h]isoquinoline is sourced from PubChem (CID 146445441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).