2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile

C18H20N2 — CID 143173601

IUPAC2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1cccc(C)c1CCNCc1ccccc1C#N
InChIInChI=1S/C18H20N2/c1-14-6-5-7-15(2)18(14)10-11-20-13-17-9-4-3-8-16(17)12-19/h3-9,20H,10-11,13H2,1-2H3
InChIKeyKATKWDQULALQMS-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.51
Rot. Bonds5

About 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile

2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile (PubChem CID 143173601) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
PubChem CID143173601
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1cccc(C)c1CCNCc1ccccc1C#N
InChIInChI=1S/C18H20N2/c1-14-6-5-7-15(2)18(14)10-11-20-13-17-9-4-3-8-16(17)12-19/h3-9,20H,10-11,13H2,1-2H3
InChIKeyKATKWDQULALQMS-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
CID 103851222
2-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115952624
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 60691473
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
CID 103616089
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile (CID 143173601) is 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile is Cc1cccc(C)c1CCNCc1ccccc1C#N.
What is the InChIKey of 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is KATKWDQULALQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-14-6-5-7-15(2)18(14)10-11-20-13-17-9-4-3-8-16(17)12-19/h3-9,20H,10-11,13H2,1-2H3.
What are the key properties of 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile?
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 143173601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).