2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile

C18H20N2O — CID 65343788

IUPAC2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
SMILESCOc1ccc(CN(C)c2ccc(C)cc2C)cc1C#N
InChIInChI=1S/C18H20N2O/c1-13-5-7-17(14(2)9-13)20(3)12-15-6-8-18(21-4)16(10-15)11-19/h5-10H,12H2,1-4H3
InChIKeyADAALVQAPWNLCM-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.82
Rot. Bonds4

About 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile

2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile (PubChem CID 65343788) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
PubChem CID65343788
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
SMILESCOc1ccc(CN(C)c2ccc(C)cc2C)cc1C#N
InChIInChI=1S/C18H20N2O/c1-13-5-7-17(14(2)9-13)20(3)12-15-6-8-18(21-4)16(10-15)11-19/h5-10H,12H2,1-4H3
InChIKeyADAALVQAPWNLCM-UHFFFAOYSA-N
XLogP3.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,4-trimethylaniline
CID 63458833
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 65344258
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
4-[(N,2,4-trimethylanilino)methyl]phenol
CID 82972802
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
2-methoxy-5-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 65344446
2-methoxy-5-[[methyl-(4-methylcyclohexyl)amino]methyl]benzonitrile
CID 65343972
2-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 65344306

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile (CID 65343788) is 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile is COc1ccc(CN(C)c2ccc(C)cc2C)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile?
The InChIKey is ADAALVQAPWNLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-5-7-17(14(2)9-13)20(3)12-15-6-8-18(21-4)16(10-15)11-19/h5-10H,12H2,1-4H3.
What are the key properties of 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile?
2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile is sourced from PubChem (CID 65343788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).