4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline

C35H42N2 — CID 22920141

About 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline

4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline (PubChem CID 22920141) has the molecular formula C35H42N2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline
• PubChem CID: 22920141
• Molecular Formula: C35H42N2
• Molecular Weight: 490.74 g/mol
• Exact Mass: 490.33
• IUPAC Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline
• SMILES: CCCCC(Cc1ccc(C(C)c2ccc(N)cc2)cc1)Cc1ccc(C(C)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C35H42N2/c1-4-5-6-29(23-27-7-11-30(12-8-27)25(2)32-15-19-34(36)20-16-32)24-28-9-13-31(14-10-28)26(3)33-17-21-35(37)22-18-33/h7-22,25-26,29H,4-6,23-24,36-37H2,1-3H3
• InChIKey: KRGOLZURASJINW-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.74
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline?

The IUPAC name of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline (CID 22920141) is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline.

What is the SMILES notation for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline?

The canonical SMILES for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline is CCCCC(Cc1ccc(C(C)c2ccc(N)cc2)cc1)Cc1ccc(C(C)c2ccc(N)cc2)cc1.

What is the InChIKey of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline?

The InChIKey is KRGOLZURASJINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2/c1-4-5-6-29(23-27-7-11-30(12-8-27)25(2)32-15-19-34(36)20-16-32)24-28-9-13-31(14-10-28)26(3)33-17-21-35(37)22-18-33/h7-22,25-26,29H,4-6,23-24,36-37H2,1-3H3.

What are the key properties of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline?

4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline has a molecular weight of 490.74 g/mol, XLogP of 8.75, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline is sourced from PubChem (CID 22920141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).