2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile

C21H27N3O — CID 67668247

IUPAC2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
SMILESCN(CCOc1cccc(C#N)c1CC(C)(C)N)Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-21(2,23)14-19-18(15-22)10-7-11-20(19)25-13-12-24(3)16-17-8-5-4-6-9-17/h4-11H,12-14,16,23H2,1-3H3
InChIKeyXSIBDVJODCTKLN-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.35
Rot. Bonds8

About 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile

2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile (PubChem CID 67668247) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
PubChem CID67668247
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
SMILESCN(CCOc1cccc(C#N)c1CC(C)(C)N)Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-21(2,23)14-19-18(15-22)10-7-11-20(19)25-13-12-24(3)16-17-8-5-4-6-9-17/h4-11H,12-14,16,23H2,1-3H3
InChIKeyXSIBDVJODCTKLN-UHFFFAOYSA-N
XLogP3.35
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]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-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
CID 18933645
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
1-[2-[2-[benzyl(methyl)amino]ethoxy]phenyl]cyclopropane-1-carbonitrile
CID 130453663
4-[2-[benzyl(methyl)amino]ethoxy]-3-[(dimethylamino)methyl]benzonitrile
CID 18933650
2-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]benzonitrile
CID 43564981
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622
2-[2-[benzyl(2-hydroxyethyl)amino]ethoxy]benzonitrile
CID 110910679
2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
The IUPAC name of 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile (CID 67668247) is 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile is CN(CCOc1cccc(C#N)c1CC(C)(C)N)Cc1ccccc1.
What is the InChIKey of 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
The InChIKey is XSIBDVJODCTKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-21(2,23)14-19-18(15-22)10-7-11-20(19)25-13-12-24(3)16-17-8-5-4-6-9-17/h4-11H,12-14,16,23H2,1-3H3.
What are the key properties of 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 67668247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).