2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile

C18H20N2O2 — CID 42921657

IUPAC2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(OC)c(C(C)NCc2ccccc2C#N)c1
InChIInChI=1S/C18H20N2O2/c1-13(17-10-16(21-2)8-9-18(17)22-3)20-12-15-7-5-4-6-14(15)11-19/h4-10,13,20H,12H2,1-3H3
InChIKeyFQFJRIKPLZVGPR-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.43
Rot. Bonds6

About 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile

2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile (PubChem CID 42921657) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile
PubChem CID42921657
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(OC)c(C(C)NCc2ccccc2C#N)c1
InChIInChI=1S/C18H20N2O2/c1-13(17-10-16(21-2)8-9-18(17)22-3)20-12-15-7-5-4-6-14(15)11-19/h4-10,13,20H,12H2,1-3H3
InChIKeyFQFJRIKPLZVGPR-UHFFFAOYSA-N
XLogP3.43
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43080290
(1S)-1-(2,5-dimethoxyphenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 9396251
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
CID 94152295
2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 103851300
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
N-[(3-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
CID 43224440
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624473
1-(2,5-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 43182272
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile (CID 42921657) is 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile is COc1ccc(OC)c(C(C)NCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is FQFJRIKPLZVGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13(17-10-16(21-2)8-9-18(17)22-3)20-12-15-7-5-4-6-14(15)11-19/h4-10,13,20H,12H2,1-3H3.
What are the key properties of 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile?
2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 42921657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).