N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

C22H20BrCl2N3O3 — CID 17057015

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 17057015) has the molecular formula C22H20BrCl2N3O3 and a molecular weight of 525.23 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
• PubChem CID: 17057015
• Molecular Formula: C22H20BrCl2N3O3
• Molecular Weight: 525.23 g/mol
• Exact Mass: 523.01
• IUPAC Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)c(Cl)c1
• InChI: InChI=1S/C22H20BrCl2N3O3/c23-19-11-16(3-8-22(19)31-14-15-1-4-17(24)5-2-15)13-26-9-10-27-21-7-6-18(28(29)30)12-20(21)25/h1-8,11-12,26-27H,9-10,13-14H2
• InChIKey: FUEVUJAFSAZAEM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.23
LogP ≤ 5	6.44
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-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 17057015) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)c(Cl)c1.

What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

The InChIKey is FUEVUJAFSAZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2N3O3/c23-19-11-16(3-8-22(19)31-14-15-1-4-17(24)5-2-15)13-26-9-10-27-21-7-6-18(28(29)30)12-20(21)25/h1-8,11-12,26-27H,9-10,13-14H2.

What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 525.23 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 17057015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).