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

C16H17Cl4N3O3 — CID 17294090

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

N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17294090) has the molecular formula C16H17Cl4N3O3 and a molecular weight of 441.14 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 17294090
• Molecular Formula: C16H17Cl4N3O3
• Molecular Weight: 441.14 g/mol
• Exact Mass: 439.00
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
• SMILES: COc1c(Cl)cc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl.Cl
• InChI: InChI=1S/C16H16Cl3N3O3.ClH/c1-25-16-10(6-11(17)7-14(16)19)9-20-4-5-21-15-3-2-12(22(23)24)8-13(15)18;/h2-3,6-8,20-21H,4-5,9H2,1H3;1H
• InChIKey: BBBIOXZFDAZXNF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.14
LogP ≤ 5	5.19
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-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 17294090) is N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is COc1c(Cl)cc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl.Cl.

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

The InChIKey is BBBIOXZFDAZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O3.ClH/c1-25-16-10(6-11(17)7-14(16)19)9-20-4-5-21-15-3-2-12(22(23)24)8-13(15)18;/h2-3,6-8,20-21H,4-5,9H2,1H3;1H.

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

N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 441.14 g/mol, XLogP of 5.19, 8 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-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17294090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).