5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol

C17H21NO — CID 141161058

IUPAC5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
SMILESOC1(C#Cc2ccccc2)CCCC2NCCCC21
InChIInChI=1S/C17H21NO/c19-17(12-10-14-6-2-1-3-7-14)11-4-9-16-15(17)8-5-13-18-16/h1-3,6-7,15-16,18-19H,4-5,8-9,11,13H2
InChIKeyGEGDGXSXYJEITI-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.32
Rot. Bonds

About 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol

5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol (PubChem CID 141161058) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol.

Molecular Properties

Compound Name5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
PubChem CID141161058
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
SMILESOC1(C#Cc2ccccc2)CCCC2NCCCC21
InChIInChI=1S/C17H21NO/c19-17(12-10-14-6-2-1-3-7-14)11-4-9-16-15(17)8-5-13-18-16/h1-3,6-7,15-16,18-19H,4-5,8-9,11,13H2
InChIKeyGEGDGXSXYJEITI-UHFFFAOYSA-N
XLogP2.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol?
The IUPAC name of 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol (CID 141161058) is 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol.
What is the SMILES notation for 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol?
The canonical SMILES for 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol is OC1(C#Cc2ccccc2)CCCC2NCCCC21.
What is the InChIKey of 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol?
The InChIKey is GEGDGXSXYJEITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c19-17(12-10-14-6-2-1-3-7-14)11-4-9-16-15(17)8-5-13-18-16/h1-3,6-7,15-16,18-19H,4-5,8-9,11,13H2.
What are the key properties of 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol?
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol has a molecular weight of 255.36 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol is sourced from PubChem (CID 141161058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).