4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline

C42H56N2 — CID 22919150

About 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline

4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline (PubChem CID 22919150) has the molecular formula C42H56N2 and a molecular weight of 588.92 g/mol. Its IUPAC name is 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
• PubChem CID: 22919150
• Molecular Formula: C42H56N2
• Molecular Weight: 588.92 g/mol
• Exact Mass: 588.44
• IUPAC Name: 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
• SMILES: CCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCC
• InChI: InChI=1S/C42H56N2/c1-3-5-7-9-15-39-31-35(29-33-19-25-41(43)26-20-33)17-23-37(39)13-11-12-14-38-24-18-36(30-34-21-27-42(44)28-22-34)32-40(38)16-10-8-6-4-2/h17-28,31-32H,3-16,29-30,43-44H2,1-2H3
• InChIKey: RPGUGYOCHKEBOR-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline (CID 22919150) is 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline is CCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCC.

What is the InChIKey of 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline?

The InChIKey is RPGUGYOCHKEBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2/c1-3-5-7-9-15-39-31-35(29-33-19-25-41(43)26-20-33)17-23-37(39)13-11-12-14-38-24-18-36(30-34-21-27-42(44)28-22-34)32-40(38)16-10-8-6-4-2/h17-28,31-32H,3-16,29-30,43-44H2,1-2H3.

What are the key properties of 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline?

4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline has a molecular weight of 588.92 g/mol, XLogP of 10.84, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline is sourced from PubChem (CID 22919150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).