3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile

C14H20N2O — CID 113224473

IUPAC3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
SMILESCC(C)COCCNCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-12(2)11-17-7-6-16-10-14-5-3-4-13(8-14)9-15/h3-5,8,12,16H,6-7,10-11H2,1-2H3
InChIKeyBNULKDALZTXSHE-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.32
Rot. Bonds7

About 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile

3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile (PubChem CID 113224473) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
PubChem CID113224473
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
SMILESCC(C)COCCNCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-12(2)11-17-7-6-16-10-14-5-3-4-13(8-14)9-15/h3-5,8,12,16H,6-7,10-11H2,1-2H3
InChIKeyBNULKDALZTXSHE-UHFFFAOYSA-N
XLogP2.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(2-methylpropoxy)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

3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile
CID 60918104
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220
3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 60917979
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol
CID 113224468

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile (CID 113224473) is 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile is CC(C)COCCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
The InChIKey is BNULKDALZTXSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12(2)11-17-7-6-16-10-14-5-3-4-13(8-14)9-15/h3-5,8,12,16H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 113224473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).