4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline

C42H48N2 — CID 18976677

About 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline (PubChem CID 18976677) has the molecular formula C42H48N2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
• PubChem CID: 18976677
• Molecular Formula: C42H48N2
• Molecular Weight: 580.86 g/mol
• Exact Mass: 580.38
• IUPAC Name: 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
• SMILES: CCCCCCCCc1cc(Cc2ccc(Cc3ccc(N)cc3)cc2)ccc1Cc1ccc(Cc2ccc(N)cc2)cc1
• InChI: InChI=1S/C42H48N2/c1-2-3-4-5-6-7-8-39-31-38(29-34-11-9-32(10-12-34)27-35-18-23-41(43)24-19-35)17-22-40(39)30-37-15-13-33(14-16-37)28-36-20-25-42(44)26-21-36/h9-26,31H,2-8,27-30,43-44H2,1H3
• InChIKey: AZYVUUOXLBELIA-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.86
LogP ≤ 5	10.12
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]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline?

The IUPAC name of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline (CID 18976677) is 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline is CCCCCCCCc1cc(Cc2ccc(Cc3ccc(N)cc3)cc2)ccc1Cc1ccc(Cc2ccc(N)cc2)cc1.

What is the InChIKey of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline?

The InChIKey is AZYVUUOXLBELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2/c1-2-3-4-5-6-7-8-39-31-38(29-34-11-9-32(10-12-34)27-35-18-23-41(43)24-19-35)17-22-40(39)30-37-15-13-33(14-16-37)28-36-20-25-42(44)26-21-36/h9-26,31H,2-8,27-30,43-44H2,1H3.

What are the key properties of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline?

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline has a molecular weight of 580.86 g/mol, XLogP of 10.12, 15 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]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 18976677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).