3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile

C17H16Cl2N2O — CID 112820101

IUPAC3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile
SMILESCN(CCOc1cc(Cl)ccc1Cl)Cc1cccc(C#N)c1
InChIInChI=1S/C17H16Cl2N2O/c1-21(12-14-4-2-3-13(9-14)11-20)7-8-22-17-10-15(18)5-6-16(17)19/h2-6,9-10H,7-8,12H2,1H3
InChIKeyOJTRBTVWIJXSRP-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.38
Rot. Bonds6

About 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile

3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile (PubChem CID 112820101) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile
PubChem CID112820101
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile
SMILESCN(CCOc1cc(Cl)ccc1Cl)Cc1cccc(C#N)c1
InChIInChI=1S/C17H16Cl2N2O/c1-21(12-14-4-2-3-13(9-14)11-20)7-8-22-17-10-15(18)5-6-16(17)19/h2-6,9-10H,7-8,12H2,1H3
InChIKeyOJTRBTVWIJXSRP-UHFFFAOYSA-N
XLogP4.38
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]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-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
4-[2-[benzyl(methyl)amino]ethoxy]-3-[(dimethylamino)methyl]benzonitrile
CID 18933650
4-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]-N-methylbenzamide
CID 112797194
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983254
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile (CID 112820101) is 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile is CN(CCOc1cc(Cl)ccc1Cl)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile?
The InChIKey is OJTRBTVWIJXSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c1-21(12-14-4-2-3-13(9-14)11-20)7-8-22-17-10-15(18)5-6-16(17)19/h2-6,9-10H,7-8,12H2,1H3.
What are the key properties of 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile?
3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile has a molecular weight of 335.23 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 112820101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).