3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol

C13H15NO3 — CID 61255721

IUPAC3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol
SMILESOCCCOc1nc(CO)cc2ccccc12
InChIInChI=1S/C13H15NO3/c15-6-3-7-17-13-12-5-2-1-4-10(12)8-11(9-16)14-13/h1-2,4-5,8,15-16H,3,6-7,9H2
InChIKeySNKJISNOAOHYKA-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.49
Rot. Bonds5

About 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol

3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol (PubChem CID 61255721) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol
PubChem CID61255721
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol
SMILESOCCCOc1nc(CO)cc2ccccc12
InChIInChI=1S/C13H15NO3/c15-6-3-7-17-13-12-5-2-1-4-10(12)8-11(9-16)14-13/h1-2,4-5,8,15-16H,3,6-7,9H2
InChIKeySNKJISNOAOHYKA-UHFFFAOYSA-N
XLogP1.49
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol
CID 61258186
[1-[2-(dimethylamino)ethoxy]isoquinolin-3-yl]methanol
CID 61254873
[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol
CID 115942389
[1-(2-ethylhexoxy)isoquinolin-3-yl]methanol
CID 63445899
(1-cyclobutyloxyisoquinolin-3-yl)methanol
CID 62141040
[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol
CID 61255876
[1-(3,5-dichlorophenoxy)isoquinolin-3-yl]methanol
CID 61256323
(1-pyridin-3-yloxyisoquinolin-3-yl)methanol
CID 61256067
N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
CID 79112680
[1-(3,5-dimethylcyclohexyl)oxyisoquinolin-3-yl]methanol
CID 64728619
[1-[(1-methylpiperidin-2-yl)methoxy]isoquinolin-3-yl]methanol
CID 65467106
(1-ethoxyisoquinolin-3-yl)methanamine
CID 62290468

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol?
The IUPAC name of 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol (CID 61255721) is 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol?
The canonical SMILES for 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol is OCCCOc1nc(CO)cc2ccccc12.
What is the InChIKey of 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol?
The InChIKey is SNKJISNOAOHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-6-3-7-17-13-12-5-2-1-4-10(12)8-11(9-16)14-13/h1-2,4-5,8,15-16H,3,6-7,9H2.
What are the key properties of 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol?
3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol has a molecular weight of 233.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol is sourced from PubChem (CID 61255721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).