(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C15H21NO — CID 6542973

IUPAC(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1[C@@H](c1ccccc1)NCC2
InChIInChI=1S/C15H21NO/c17-15-9-5-4-8-13(15)14(16-11-10-15)12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14+,15-/m0/s1
InChIKeyNRCWMRBKHVZROJ-ZNMIVQPWSA-N
MW231.34 g/mol
LogP2.64
Rot. Bonds1

About (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 6542973) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID6542973
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1[C@@H](c1ccccc1)NCC2
InChIInChI=1S/C15H21NO/c17-15-9-5-4-8-13(15)14(16-11-10-15)12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14+,15-/m0/s1
InChIKeyNRCWMRBKHVZROJ-ZNMIVQPWSA-N
XLogP2.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol with MolForge

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Related Compounds

(1R,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51373432
(1S,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 907999
(1R,4aS,8aS)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 938804
1-(4-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3702791
(1R)-1-(4-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 127254071
1-naphthalen-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 11836475
(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7336745
1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3791488
(1S,4aS,8aR)-1-(2-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 40530308
1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3978271
(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6546679
(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7431201

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 6542973) is (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is O[C@]12CCCC[C@H]1[C@@H](c1ccccc1)NCC2.
What is the InChIKey of (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is NRCWMRBKHVZROJ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H21NO/c17-15-9-5-4-8-13(15)14(16-11-10-15)12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14+,15-/m0/s1.
What are the key properties of (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 231.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 6542973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).