1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C22H27NO — CID 563820

IUPAC1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOC1(c2ccccc2)CCN(Cc2ccccc2)C2CCCCC21
InChIInChI=1S/C22H27NO/c24-22(19-11-5-2-6-12-19)15-16-23(17-18-9-3-1-4-10-18)21-14-8-7-13-20(21)22/h1-6,9-12,20-21,24H,7-8,13-17H2
InChIKeyBIWOHGQOCMGKSL-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.34
Rot. Bonds3

About 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 563820) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID563820
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOC1(c2ccccc2)CCN(Cc2ccccc2)C2CCCCC21
InChIInChI=1S/C22H27NO/c24-22(19-11-5-2-6-12-19)15-16-23(17-18-9-3-1-4-10-18)21-14-8-7-13-20(21)22/h1-6,9-12,20-21,24H,7-8,13-17H2
InChIKeyBIWOHGQOCMGKSL-UHFFFAOYSA-N
XLogP4.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 563820) is 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is OC1(c2ccccc2)CCN(Cc2ccccc2)C2CCCCC21.
What is the InChIKey of 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is BIWOHGQOCMGKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c24-22(19-11-5-2-6-12-19)15-16-23(17-18-9-3-1-4-10-18)21-14-8-7-13-20(21)22/h1-6,9-12,20-21,24H,7-8,13-17H2.
What are the key properties of 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 321.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 563820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).