[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol

C16H21NO3 — CID 115942389

IUPAC[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol
SMILESCC(C)(C)OCCOc1nc(CO)cc2ccccc12
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-9-8-19-15-14-7-5-4-6-12(14)10-13(11-18)17-15/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyWBRNPXUPTMQNQL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.92
Rot. Bonds5

About [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol

[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol (PubChem CID 115942389) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol
PubChem CID115942389
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol
SMILESCC(C)(C)OCCOc1nc(CO)cc2ccccc12
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-9-8-19-15-14-7-5-4-6-12(14)10-13(11-18)17-15/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyWBRNPXUPTMQNQL-UHFFFAOYSA-N
XLogP2.92
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(hydroxymethyl)isoquinolin-1-yl]oxypropan-1-ol
CID 61255721
[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol
CID 61258186
[1-[2-(dimethylamino)ethoxy]isoquinolin-3-yl]methanol
CID 61254873
[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol
CID 61255876
[1-(2-ethylhexoxy)isoquinolin-3-yl]methanol
CID 63445899
[1-[2-(2-methoxyethoxy)ethoxy]isoquinolin-3-yl]methanamine
CID 104566277
(1-cyclobutyloxyisoquinolin-3-yl)methanol
CID 62141040
N-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinazolin-2-amine
CID 115943140
[1-(3,5-dichlorophenoxy)isoquinolin-3-yl]methanol
CID 61256323
[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 [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol?
The IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol (CID 115942389) is [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol.
What is the SMILES notation for [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol?
The canonical SMILES for [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol is CC(C)(C)OCCOc1nc(CO)cc2ccccc12.
What is the InChIKey of [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol?
The InChIKey is WBRNPXUPTMQNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-9-8-19-15-14-7-5-4-6-12(14)10-13(11-18)17-15/h4-7,10,18H,8-9,11H2,1-3H3.
What are the key properties of [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol?
[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol has a molecular weight of 275.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol is sourced from PubChem (CID 115942389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).