N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride

C26H44Cl3N3O2 — CID 19830354

About N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride

N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride (PubChem CID 19830354) has the molecular formula C26H44Cl3N3O2 and a molecular weight of 537.02 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride.

Molecular Properties

• Compound Name: N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
• PubChem CID: 19830354
• Molecular Formula: C26H44Cl3N3O2
• Molecular Weight: 537.02 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
• SMILES: CCc1c(CCNCCCCCCNCCc2ccc(N)cc2)ccc(OC)c1OC.Cl.Cl.Cl
• InChI: InChI=1S/C26H41N3O2.3ClH/c1-4-24-22(11-14-25(30-2)26(24)31-3)16-20-29-18-8-6-5-7-17-28-19-15-21-9-12-23(27)13-10-21;;;/h9-14,28-29H,4-8,15-20,27H2,1-3H3;3*1H
• InChIKey: GEBQDBQNMCWYAB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 68.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?

The IUPAC name of N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride (CID 19830354) is N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride.

What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?

The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride is CCc1c(CCNCCCCCCNCCc2ccc(N)cc2)ccc(OC)c1OC.Cl.Cl.Cl.

What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?

The InChIKey is GEBQDBQNMCWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2.3ClH/c1-4-24-22(11-14-25(30-2)26(24)31-3)16-20-29-18-8-6-5-7-17-28-19-15-21-9-12-23(27)13-10-21;;;/h9-14,28-29H,4-8,15-20,27H2,1-3H3;3*1H.

What are the key properties of N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?

N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride has a molecular weight of 537.02 g/mol, XLogP of 5.64, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride is sourced from PubChem (CID 19830354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).