2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile

C18H20N2O2 — CID 27099090

IUPAC2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
SMILESCOc1cccc(CN(C)Cc2ccccc2C#N)c1OC
InChIInChI=1S/C18H20N2O2/c1-20(12-15-8-5-4-7-14(15)11-19)13-16-9-6-10-17(21-2)18(16)22-3/h4-10H,12-13H2,1-3H3
InChIKeyXQDRUWPGIXAOCY-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.21
Rot. Bonds6

About 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile

2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile (PubChem CID 27099090) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
PubChem CID27099090
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
SMILESCOc1cccc(CN(C)Cc2ccccc2C#N)c1OC
InChIInChI=1S/C18H20N2O2/c1-20(12-15-8-5-4-7-14(15)11-19)13-16-9-6-10-17(21-2)18(16)22-3/h4-10H,12-13H2,1-3H3
InChIKeyXQDRUWPGIXAOCY-UHFFFAOYSA-N
XLogP3.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanophenoxy)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 7718911
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
CID 39750566
N-(5-chloro-2-cyanophenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2699271
2-[[2-aminoethyl(methyl)amino]methyl]benzonitrile
CID 62686462
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188
2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
CID 20992354
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
5-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65344353

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile (CID 27099090) is 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile is COc1cccc(CN(C)Cc2ccccc2C#N)c1OC.
What is the InChIKey of 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is XQDRUWPGIXAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-20(12-15-8-5-4-7-14(15)11-19)13-16-9-6-10-17(21-2)18(16)22-3/h4-10H,12-13H2,1-3H3.
What are the key properties of 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile?
2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 27099090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).