4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol

C17H21NO2 — CID 5192185

IUPAC4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol
SMILESCOC1=CCC2=C(CCNC2Cc2ccc(O)cc2)C1
InChIInChI=1S/C17H21NO2/c1-20-15-6-7-16-13(11-15)8-9-18-17(16)10-12-2-4-14(19)5-3-12/h2-6,17-19H,7-11H2,1H3
InChIKeyDYFRJIOGPUMGML-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.92
Rot. Bonds3

About 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol

4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol (PubChem CID 5192185) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol
PubChem CID5192185
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol
SMILESCOC1=CCC2=C(CCNC2Cc2ccc(O)cc2)C1
InChIInChI=1S/C17H21NO2/c1-20-15-6-7-16-13(11-15)8-9-18-17(16)10-12-2-4-14(19)5-3-12/h2-6,17-19H,7-11H2,1H3
InChIKeyDYFRJIOGPUMGML-UHFFFAOYSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol?
The IUPAC name of 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol (CID 5192185) is 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol?
The canonical SMILES for 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol is COC1=CCC2=C(CCNC2Cc2ccc(O)cc2)C1.
What is the InChIKey of 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol?
The InChIKey is DYFRJIOGPUMGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-20-15-6-7-16-13(11-15)8-9-18-17(16)10-12-2-4-14(19)5-3-12/h2-6,17-19H,7-11H2,1H3.
What are the key properties of 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol?
4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol has a molecular weight of 271.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol is sourced from PubChem (CID 5192185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).