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

C42H56N2 — CID 22919512

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

4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline (PubChem CID 22919512) 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]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
• PubChem CID: 22919512
• Molecular Formula: C42H56N2
• Molecular Weight: 588.92 g/mol
• Exact Mass: 588.44
• IUPAC Name: 4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
• SMILES: CCCCCCc1cc(CCCCc2ccc(Cc3ccc(N)cc3)c(CCCCCC)c2)ccc1Cc1ccc(N)cc1
• InChI: InChI=1S/C42H56N2/c1-3-5-7-9-15-37-29-33(17-23-39(37)31-35-19-25-41(43)26-20-35)13-11-12-14-34-18-24-40(32-36-21-27-42(44)28-22-36)38(30-34)16-10-8-6-4-2/h17-30H,3-16,31-32,43-44H2,1-2H3
• InChIKey: UWARGJUEOCTYDX-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]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline (CID 22919512) is 4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline.

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

The canonical SMILES for 4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline is CCCCCCc1cc(CCCCc2ccc(Cc3ccc(N)cc3)c(CCCCCC)c2)ccc1Cc1ccc(N)cc1.

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

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

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

4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-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]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline is sourced from PubChem (CID 22919512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).