N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C22H21Cl3FN3O3 — CID 17292449

About N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17292449) has the molecular formula C22H21Cl3FN3O3 and a molecular weight of 500.79 g/mol. Its IUPAC name is N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17292449
• Molecular Formula: C22H21Cl3FN3O3
• Molecular Weight: 500.79 g/mol
• Exact Mass: 499.06
• IUPAC Name: N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2F)c(Cl)c1
• InChI: InChI=1S/C22H20Cl2FN3O3.ClH/c23-17-5-8-22(31-14-15-3-1-2-4-20(15)25)16(11-17)13-26-9-10-27-21-7-6-18(28(29)30)12-19(21)24;/h1-8,11-12,26-27H,9-10,13-14H2;1H
• InChIKey: PPJBFIDVMVKZNA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.79
LogP ≤ 5	6.24
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-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17292449) is N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2F)c(Cl)c1.

What is the InChIKey of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The InChIKey is PPJBFIDVMVKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O3.ClH/c23-17-5-8-22(31-14-15-3-1-2-4-20(15)25)16(11-17)13-26-9-10-27-21-7-6-18(28(29)30)12-19(21)24;/h1-8,11-12,26-27H,9-10,13-14H2;1H.

What are the key properties of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 500.79 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17292449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).