N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine

C22H21Cl2N3O3 — CID 4717644

About N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine (PubChem CID 4717644) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 4717644
• Molecular Formula: C22H21Cl2N3O3
• Molecular Weight: 446.33 g/mol
• Exact Mass: 445.10
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C22H21Cl2N3O3/c23-18-7-5-16(6-8-18)15-30-22-4-2-1-3-17(22)14-25-11-12-26-21-10-9-19(27(28)29)13-20(21)24/h1-10,13,25-26H,11-12,14-15H2
• InChIKey: YTFHGSRWQPIHJU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.33
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine (CID 4717644) is N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine?

The InChIKey is YTFHGSRWQPIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c23-18-7-5-16(6-8-18)15-30-22-4-2-1-3-17(22)14-25-11-12-26-21-10-9-19(27(28)29)13-20(21)24/h1-10,13,25-26H,11-12,14-15H2.

What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine?

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 446.33 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 4717644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).