3-isoquinolin-1-ylpropan-1-ol

C12H13NO — CID 13191091

IUPAC3-isoquinolin-1-ylpropan-1-ol
SMILESOCCCc1nccc2ccccc12
InChIInChI=1S/C12H13NO/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13-12/h1-2,4-5,7-8,14H,3,6,9H2
InChIKeyXILHWPXWDWFBTK-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.16
Rot. Bonds3

About 3-isoquinolin-1-ylpropan-1-ol

3-isoquinolin-1-ylpropan-1-ol (PubChem CID 13191091) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-isoquinolin-1-ylpropan-1-ol.

Molecular Properties

Compound Name3-isoquinolin-1-ylpropan-1-ol
PubChem CID13191091
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-isoquinolin-1-ylpropan-1-ol
SMILESOCCCc1nccc2ccccc12
InChIInChI=1S/C12H13NO/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13-12/h1-2,4-5,7-8,14H,3,6,9H2
InChIKeyXILHWPXWDWFBTK-UHFFFAOYSA-N
XLogP2.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-ylpropan-1-ol?
The IUPAC name of 3-isoquinolin-1-ylpropan-1-ol (CID 13191091) is 3-isoquinolin-1-ylpropan-1-ol.
What is the SMILES notation for 3-isoquinolin-1-ylpropan-1-ol?
The canonical SMILES for 3-isoquinolin-1-ylpropan-1-ol is OCCCc1nccc2ccccc12.
What is the InChIKey of 3-isoquinolin-1-ylpropan-1-ol?
The InChIKey is XILHWPXWDWFBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13-12/h1-2,4-5,7-8,14H,3,6,9H2.
What are the key properties of 3-isoquinolin-1-ylpropan-1-ol?
3-isoquinolin-1-ylpropan-1-ol has a molecular weight of 187.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-ylpropan-1-ol is sourced from PubChem (CID 13191091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).