2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile

C18H18N2O — CID 18695678

IUPAC2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile
SMILESCN1CCc2c(cccc2OCc2ccccc2C#N)C1
InChIInChI=1S/C18H18N2O/c1-20-10-9-17-15(12-20)7-4-8-18(17)21-13-16-6-3-2-5-14(16)11-19/h2-8H,9-10,12-13H2,1H3
InChIKeyDAMOWXIFJGELLQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile

2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile (PubChem CID 18695678) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile
PubChem CID18695678
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile
SMILESCN1CCc2c(cccc2OCc2ccccc2C#N)C1
InChIInChI=1S/C18H18N2O/c1-20-10-9-17-15(12-20)7-4-8-18(17)21-13-16-6-3-2-5-14(16)11-19/h2-8H,9-10,12-13H2,1H3
InChIKeyDAMOWXIFJGELLQ-UHFFFAOYSA-N
XLogP3.13
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11790021
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
CID 14528786
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethanamine
CID 84674560
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448301
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
CID 115753079

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile (CID 18695678) is 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile is CN1CCc2c(cccc2OCc2ccccc2C#N)C1.
What is the InChIKey of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile?
The InChIKey is DAMOWXIFJGELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-20-10-9-17-15(12-20)7-4-8-18(17)21-13-16-6-3-2-5-14(16)11-19/h2-8H,9-10,12-13H2,1H3.
What are the key properties of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile?
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 18695678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).