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

C17H26N2O — CID 3791488

IUPAC1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCN(C)c1ccc(C2NCCC3(O)CCCCC23)cc1
InChIInChI=1S/C17H26N2O/c1-19(2)14-8-6-13(7-9-14)16-15-5-3-4-10-17(15,20)11-12-18-16/h6-9,15-16,18,20H,3-5,10-12H2,1-2H3
InChIKeyCJWFTHZGKMRDJR-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.71
Rot. Bonds2

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

1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 3791488) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID3791488
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCN(C)c1ccc(C2NCCC3(O)CCCCC23)cc1
InChIInChI=1S/C17H26N2O/c1-19(2)14-8-6-13(7-9-14)16-15-5-3-4-10-17(15,20)11-12-18-16/h6-9,15-16,18,20H,3-5,10-12H2,1-2H3
InChIKeyCJWFTHZGKMRDJR-UHFFFAOYSA-N
XLogP2.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 3791488) is 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is CN(C)c1ccc(C2NCCC3(O)CCCCC23)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is CJWFTHZGKMRDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-19(2)14-8-6-13(7-9-14)16-15-5-3-4-10-17(15,20)11-12-18-16/h6-9,15-16,18,20H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 274.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 3791488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).