1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

C17H23N — CID 131978459

IUPAC1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESCc1ccc(CC2NCCC3=C2CCCC3)cc1
InChIInChI=1S/C17H23N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3
InChIKeyIIELLWZLKVGJJQ-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.77
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (PubChem CID 131978459) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
PubChem CID131978459
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESCc1ccc(CC2NCCC3=C2CCCC3)cc1
InChIInChI=1S/C17H23N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3
InChIKeyIIELLWZLKVGJJQ-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline 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-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The IUPAC name of 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (CID 131978459) is 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is Cc1ccc(CC2NCCC3=C2CCCC3)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The InChIKey is IIELLWZLKVGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline has a molecular weight of 241.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is sourced from PubChem (CID 131978459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).