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

C15H20ClNO — CID 2828616

IUPAC1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESOC12CCCCC1C(c1cccc(Cl)c1)NCC2
InChIInChI=1S/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2
InChIKeyXYHROWNMYDANFB-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.30
Rot. Bonds1

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

1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 2828616) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID2828616
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESOC12CCCCC1C(c1cccc(Cl)c1)NCC2
InChIInChI=1S/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2
InChIKeyXYHROWNMYDANFB-UHFFFAOYSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 2828616) is 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is OC12CCCCC1C(c1cccc(Cl)c1)NCC2.
What is the InChIKey of 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is XYHROWNMYDANFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2.
What are the key properties of 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 265.78 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 2828616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).