4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile

C12H15ClN2O — CID 63666709

IUPAC4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
SMILESCN(CCOCCCl)c1ccc(C#N)cc1
InChIInChI=1S/C12H15ClN2O/c1-15(7-9-16-8-6-13)12-4-2-11(10-14)3-5-12/h2-5H,6-9H2,1H3
InChIKeyAIYBHTJVXBQASV-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.25
Rot. Bonds6

About 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile

4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile (PubChem CID 63666709) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
PubChem CID63666709
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
SMILESCN(CCOCCCl)c1ccc(C#N)cc1
InChIInChI=1S/C12H15ClN2O/c1-15(7-9-16-8-6-13)12-4-2-11(10-14)3-5-12/h2-5H,6-9H2,1H3
InChIKeyAIYBHTJVXBQASV-UHFFFAOYSA-N
XLogP2.25
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2-chloroethoxy)ethyl-methylamino]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

4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[methyl(pentyl)amino]benzonitrile
CID 43295094
N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
CID 114242732
2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
CID 86222074
4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile
CID 79222499
4-(2-chloroethoxy)benzonitrile
CID 12503864
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253
4-[bis(2-methoxyethyl)amino]benzonitrile
CID 60754027
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile?
The IUPAC name of 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile (CID 63666709) is 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile?
The canonical SMILES for 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile is CN(CCOCCCl)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile?
The InChIKey is AIYBHTJVXBQASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-15(7-9-16-8-6-13)12-4-2-11(10-14)3-5-12/h2-5H,6-9H2,1H3.
What are the key properties of 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile?
4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 63666709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).