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

C23H24BrCl2N3O3 — CID 17055228

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

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17055228) has the molecular formula C23H24BrCl2N3O3 and a molecular weight of 541.27 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17055228
• Molecular Formula: C23H24BrCl2N3O3
• Molecular Weight: 541.27 g/mol
• Exact Mass: 539.04
• IUPAC Name: N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: Cc1ccc(COc2ccc(Br)cc2CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1.Cl
• InChI: InChI=1S/C23H23BrClN3O3.ClH/c1-16-2-4-17(5-3-16)15-31-23-9-6-19(24)12-18(23)14-26-10-11-27-22-8-7-20(28(29)30)13-21(22)25;/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1H
• InChIKey: GIAKCPBTZLKJBM-UHFFFAOYSA-N
• XLogP: 6.52
• 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	541.27
LogP ≤ 5	6.52
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-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17055228) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is Cc1ccc(COc2ccc(Br)cc2CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1.Cl.

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

The InChIKey is GIAKCPBTZLKJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN3O3.ClH/c1-16-2-4-17(5-3-16)15-31-23-9-6-19(24)12-18(23)14-26-10-11-27-22-8-7-20(28(29)30)13-21(22)25;/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1H.

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

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 541.27 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17055228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).