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

C15H21NO — CID 2831033

IUPAC1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESOC12CCCCC1C(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
InChIKeyNRCWMRBKHVZROJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.64
Rot. Bonds1

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

1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 2831033) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID2831033
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESOC12CCCCC1C(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
InChIKeyNRCWMRBKHVZROJ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 2831033) is 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is OC12CCCCC1C(c1ccccc1)NCC2.
What is the InChIKey of 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is NRCWMRBKHVZROJ-UHFFFAOYSA-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.
What are the key properties of 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
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 1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 2831033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).