2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile

C22H18Cl2N2O — CID 142989124

IUPAC2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc(CCNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O/c23-18-8-4-17(5-9-18)15-26-13-12-16-6-10-19(11-7-16)27-22-3-1-2-21(24)20(22)14-25/h1-11,26H,12-13,15H2
InChIKeyXKNTWUOBUALQSR-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.99
Rot. Bonds7

About 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile

2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile (PubChem CID 142989124) has the molecular formula C22H18Cl2N2O and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile
PubChem CID142989124
Molecular FormulaC22H18Cl2N2O
Molecular Weight397.31 g/mol
Exact Mass396.08
IUPAC Name2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc(CCNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O/c23-18-8-4-17(5-9-18)15-26-13-12-16-6-10-19(11-7-16)27-22-3-1-2-21(24)20(22)14-25/h1-11,26H,12-13,15H2
InChIKeyXKNTWUOBUALQSR-UHFFFAOYSA-N
XLogP5.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]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

CID 44367714
CID 44367714
CID 54580934
CID 54580934
CID 44562612
CID 44562612
CID 44562943
CID 44562943
CID 44563205
CID 44563205
CID 44563206
CID 44563206
CID 44563239
CID 44563239
CID 44563244
CID 44563244
CID 2193477
CID 2193477
CID 4721375
CID 4721375
CID 4721377
CID 4721377
CID 17208389
CID 17208389

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile (CID 142989124) is 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile is N#Cc1c(Cl)cccc1Oc1ccc(CCNCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile?
The InChIKey is XKNTWUOBUALQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O/c23-18-8-4-17(5-9-18)15-26-13-12-16-6-10-19(11-7-16)27-22-3-1-2-21(24)20(22)14-25/h1-11,26H,12-13,15H2.
What are the key properties of 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile?
2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile has a molecular weight of 397.31 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[2-[(4-chlorophenyl)methylamino]ethyl]phenoxy]benzonitrile is sourced from PubChem (CID 142989124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).