1-benzyl-3,4-dihydroisoquinoline;hydrochloride

C16H16ClN — CID 45048805

IUPAC1-benzyl-3,4-dihydroisoquinoline;hydrochloride
SMILESCl.c1ccc(CC2=NCCc3ccccc32)cc1
InChIInChI=1S/C16H15N.ClH/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16;/h1-9H,10-12H2;1H
InChIKeyWQQZXCXGKCQGFU-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.70
Rot. Bonds2

About 1-benzyl-3,4-dihydroisoquinoline;hydrochloride

1-benzyl-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 45048805) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-benzyl-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3,4-dihydroisoquinoline;hydrochloride
PubChem CID45048805
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name1-benzyl-3,4-dihydroisoquinoline;hydrochloride
SMILESCl.c1ccc(CC2=NCCc3ccccc32)cc1
InChIInChI=1S/C16H15N.ClH/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16;/h1-9H,10-12H2;1H
InChIKeyWQQZXCXGKCQGFU-UHFFFAOYSA-N
XLogP3.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-benzyl-3,4-dihydroisoquinoline;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 1-benzyl-3,4-dihydroisoquinoline;hydrochloride (CID 45048805) is 1-benzyl-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-benzyl-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 1-benzyl-3,4-dihydroisoquinoline;hydrochloride is Cl.c1ccc(CC2=NCCc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is WQQZXCXGKCQGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N.ClH/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16;/h1-9H,10-12H2;1H.
What are the key properties of 1-benzyl-3,4-dihydroisoquinoline;hydrochloride?
1-benzyl-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 45048805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).