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

C18H18N2O — CID 901228

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O/c19-13-15-5-7-18(8-6-15)21-12-11-20-10-9-16-3-1-2-4-17(16)14-20/h1-8H,9-12,14H2
InChIKeyQUUYWORSOMJZKQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.00
Rot. Bonds4

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

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile (PubChem CID 901228) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
PubChem CID901228
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O/c19-13-15-5-7-18(8-6-15)21-12-11-20-10-9-16-3-1-2-4-17(16)14-20/h1-8H,9-12,14H2
InChIKeyQUUYWORSOMJZKQ-UHFFFAOYSA-N
XLogP3.00
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
CID 177365476
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922
2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163922
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]benzonitrile
CID 43288616
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
2-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82092299
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
2-[2-(2-phenylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 1305271
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile (CID 901228) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
The InChIKey is QUUYWORSOMJZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-13-15-5-7-18(8-6-15)21-12-11-20-10-9-16-3-1-2-4-17(16)14-20/h1-8H,9-12,14H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 901228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).