2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile

C17H18N2O2 — CID 78913551

IUPAC2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2ccccc2C#N)cc1OC
InChIInChI=1S/C17H18N2O2/c1-19(15-7-5-4-6-14(15)11-18)12-13-8-9-16(20-2)17(10-13)21-3/h4-10H,12H2,1-3H3
InChIKeyYHPZTAMCGPEEIX-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.21
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile

2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 78913551) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID78913551
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2ccccc2C#N)cc1OC
InChIInChI=1S/C17H18N2O2/c1-19(15-7-5-4-6-14(15)11-18)12-13-8-9-16(20-2)17(10-13)21-3/h4-10H,12H2,1-3H3
InChIKeyYHPZTAMCGPEEIX-UHFFFAOYSA-N
XLogP3.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2657488
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 65343788
2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801338
2-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43420438
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
CID 107466223
2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 104716427
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl-methylamino]benzonitrile
CID 82893085
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
CID 133383913
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile (CID 78913551) is 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile is COc1ccc(CN(C)c2ccccc2C#N)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is YHPZTAMCGPEEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-19(15-7-5-4-6-14(15)11-18)12-13-8-9-16(20-2)17(10-13)21-3/h4-10H,12H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile?
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 78913551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).