N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C20H21Cl2N3O3 — CID 17057138

About N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17057138) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17057138
• Molecular Formula: C20H21Cl2N3O3
• Molecular Weight: 422.31 g/mol
• Exact Mass: 421.10
• IUPAC Name: N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: Cc1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1Cl.Cl
• InChI: InChI=1S/C20H20ClN3O3.ClH/c1-14-2-3-15(12-19(14)21)20-9-8-18(27-20)13-22-10-11-23-16-4-6-17(7-5-16)24(25)26;/h2-9,12,22-23H,10-11,13H2,1H3;1H
• InChIKey: MXODKXAYGFRRSM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 80.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.31
LogP ≤ 5	5.44
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-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17057138) is N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is Cc1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1Cl.Cl.

What is the InChIKey of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The InChIKey is MXODKXAYGFRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3.ClH/c1-14-2-3-15(12-19(14)21)20-9-8-18(27-20)13-22-10-11-23-16-4-6-17(7-5-16)24(25)26;/h2-9,12,22-23H,10-11,13H2,1H3;1H.

What are the key properties of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 422.31 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17057138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).