1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline

C17H23NO — CID 158242596

IUPAC1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline
SMILESCOC1(Cc2ccccc2)NCCC2=C1CCCC2
InChIInChI=1S/C17H23NO/c1-19-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-18-17/h2-4,7-8,18H,5-6,9-13H2,1H3
InChIKeyGFSOPMXZXKGVRW-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.44
Rot. Bonds3

About 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline

1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline (PubChem CID 158242596) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline.

Molecular Properties

Compound Name1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline
PubChem CID158242596
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline
SMILESCOC1(Cc2ccccc2)NCCC2=C1CCCC2
InChIInChI=1S/C17H23NO/c1-19-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-18-17/h2-4,7-8,18H,5-6,9-13H2,1H3
InChIKeyGFSOPMXZXKGVRW-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline?
The IUPAC name of 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline (CID 158242596) is 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline.
What is the SMILES notation for 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline?
The canonical SMILES for 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline is COC1(Cc2ccccc2)NCCC2=C1CCCC2.
What is the InChIKey of 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline?
The InChIKey is GFSOPMXZXKGVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-19-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-18-17/h2-4,7-8,18H,5-6,9-13H2,1H3.
What are the key properties of 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline?
1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline has a molecular weight of 257.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline is sourced from PubChem (CID 158242596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).