1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C17H25NO2 — CID 655005

IUPAC1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1ccc(CC2NCCC3(O)CCCCC23)cc1
InChIInChI=1S/C17H25NO2/c1-20-14-7-5-13(6-8-14)12-16-15-4-2-3-9-17(15,19)10-11-18-16/h5-8,15-16,18-19H,2-4,9-12H2,1H3
InChIKeyPANQQHGRCGEZCM-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.52
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 655005) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID655005
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1ccc(CC2NCCC3(O)CCCCC23)cc1
InChIInChI=1S/C17H25NO2/c1-20-14-7-5-13(6-8-14)12-16-15-4-2-3-9-17(15,19)10-11-18-16/h5-8,15-16,18-19H,2-4,9-12H2,1H3
InChIKeyPANQQHGRCGEZCM-UHFFFAOYSA-N
XLogP2.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 655005) is 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is COc1ccc(CC2NCCC3(O)CCCCC23)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is PANQQHGRCGEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-20-14-7-5-13(6-8-14)12-16-15-4-2-3-9-17(15,19)10-11-18-16/h5-8,15-16,18-19H,2-4,9-12H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 275.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 655005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).