3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile

C18H20N2O — CID 51224116

IUPAC3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile
SMILESCOc1ccc(C)cc1CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C18H20N2O/c1-14-7-8-18(21-3)17(9-14)13-20(2)12-16-6-4-5-15(10-16)11-19/h4-10H,12-13H2,1-3H3
InChIKeyNGUYUFJUVYWHEK-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.51
Rot. Bonds5

About 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile

3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile (PubChem CID 51224116) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile
PubChem CID51224116
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile
SMILESCOc1ccc(C)cc1CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C18H20N2O/c1-14-7-8-18(21-3)17(9-14)13-20(2)12-16-6-4-5-15(10-16)11-19/h4-10H,12-13H2,1-3H3
InChIKeyNGUYUFJUVYWHEK-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzonitrile
CID 61370835
[4-methoxy-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 62018363
2-[(3-cyanophenyl)methyl-methylamino]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 86931089
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
N-[(3-cyanophenyl)methyl]-1-(2-methoxy-5-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 48657086
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile (CID 51224116) is 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile is COc1ccc(C)cc1CN(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is NGUYUFJUVYWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14-7-8-18(21-3)17(9-14)13-20(2)12-16-6-4-5-15(10-16)11-19/h4-10H,12-13H2,1-3H3.
What are the key properties of 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile?
3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 51224116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).