3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile

C19H20N2O — CID 112824313

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O/c20-14-16-5-3-8-19(13-16)22-12-4-10-21-11-9-17-6-1-2-7-18(17)15-21/h1-3,5-8,13H,4,9-12,15H2
InChIKeyXKGIMJWIYIHRHG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.39
Rot. Bonds5

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile (PubChem CID 112824313) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
PubChem CID112824313
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O/c20-14-16-5-3-8-19(13-16)22-12-4-10-21-11-9-17-6-1-2-7-18(17)15-21/h1-3,5-8,13H,4,9-12,15H2
InChIKeyXKGIMJWIYIHRHG-UHFFFAOYSA-N
XLogP3.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
CID 901228
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]benzonitrile
CID 43288616
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
CID 177365476

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile (CID 112824313) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile?
The InChIKey is XKGIMJWIYIHRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c20-14-16-5-3-8-19(13-16)22-12-4-10-21-11-9-17-6-1-2-7-18(17)15-21/h1-3,5-8,13H,4,9-12,15H2.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile is sourced from PubChem (CID 112824313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).