3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile

C16H19N3O2 — CID 106536675

IUPAC3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H19N3O2/c1-20-12-11-19(10-4-8-17)16-14-5-3-6-15(21-2)13(14)7-9-18-16/h3,5-7,9H,4,10-12H2,1-2H3
InChIKeyFEEWUYJFNRTKCP-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.61
Rot. Bonds7

About 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile

3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile (PubChem CID 106536675) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile
PubChem CID106536675
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H19N3O2/c1-20-12-11-19(10-4-8-17)16-14-5-3-6-15(21-2)13(14)7-9-18-16/h3,5-7,9H,4,10-12H2,1-2H3
InChIKeyFEEWUYJFNRTKCP-UHFFFAOYSA-N
XLogP2.61
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
3-[2-methoxyethyl-(1-methylimidazo[4,5-c]pyridin-4-yl)amino]propanenitrile
CID 103385221
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
N'-(5-methoxyisoquinolin-1-yl)-N-methyl-N'-propylethane-1,2-diamine
CID 106542327
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
CID 106542513
methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
CID 106541919
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453
3-[2-methoxyethyl(pyridazin-3-yl)amino]propanenitrile
CID 63286635
6-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-2-carbonitrile
CID 64587966
2-[2-cyanoethyl(2-methoxyethyl)amino]quinoline-4-carbonitrile
CID 63884258

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile (CID 106536675) is 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile is COCCN(CCC#N)c1nccc2c(OC)cccc12.
What is the InChIKey of 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile?
The InChIKey is FEEWUYJFNRTKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-20-12-11-19(10-4-8-17)16-14-5-3-6-15(21-2)13(14)7-9-18-16/h3,5-7,9H,4,10-12H2,1-2H3.
What are the key properties of 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile?
3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile has a molecular weight of 285.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile is sourced from PubChem (CID 106536675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).