4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile

C18H20N2O — CID 42957834

IUPAC4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile
SMILESCOc1ccccc1C(C)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O/c1-14(17-6-4-5-7-18(17)21-3)20(2)13-16-10-8-15(12-19)9-11-16/h4-11,14H,13H2,1-3H3
InChIKeyZBDOCGIRHOCLNG-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.76
Rot. Bonds5

About 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile

4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile (PubChem CID 42957834) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile
PubChem CID42957834
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile
SMILESCOc1ccccc1C(C)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O/c1-14(17-6-4-5-7-18(17)21-3)20(2)13-16-10-8-15(12-19)9-11-16/h4-11,14H,13H2,1-3H3
InChIKeyZBDOCGIRHOCLNG-UHFFFAOYSA-N
XLogP3.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzonitrile
CID 60964750
1-(2-methoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 42957833
3-(4-cyanophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054649
(1R)-N-ethyl-1-(2-methoxyphenyl)-N-methylethanamine
CID 118327627
5-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]pyrimidin-2-amine
CID 95120663
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 94407176
4-[[[(1R)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]benzonitrile
CID 39976766
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 63458841
4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile
CID 87016428
3-methoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 51081765
N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide
CID 94157322
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile (CID 42957834) is 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile is COc1ccccc1C(C)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile?
The InChIKey is ZBDOCGIRHOCLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(17-6-4-5-7-18(17)21-3)20(2)13-16-10-8-15(12-19)9-11-16/h4-11,14H,13H2,1-3H3.
What are the key properties of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile?
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 42957834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).