N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride

C23H25Cl2N3O3 — CID 17055108

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

N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17055108) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 17055108
• Molecular Formula: C23H25Cl2N3O3
• Molecular Weight: 462.38 g/mol
• Exact Mass: 461.13
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
• SMILES: Cc1ccc(COc2cccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)c2)cc1.Cl
• InChI: InChI=1S/C23H24ClN3O3.ClH/c1-17-5-7-18(8-6-17)16-30-21-4-2-3-19(13-21)15-25-11-12-26-23-10-9-20(27(28)29)14-22(23)24;/h2-10,13-14,25-26H,11-12,15-16H2,1H3;1H
• InChIKey: GTZVQZTYRHAYOM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	5.76
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-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride (CID 17055108) is N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride is Cc1ccc(COc2cccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)c2)cc1.Cl.

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

The InChIKey is GTZVQZTYRHAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3.ClH/c1-17-5-7-18(8-6-17)16-30-21-4-2-3-19(13-21)15-25-11-12-26-23-10-9-20(27(28)29)14-22(23)24;/h2-10,13-14,25-26H,11-12,15-16H2,1H3;1H.

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

N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 462.38 g/mol, XLogP of 5.76, 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-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17055108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).