4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline

C48H68N2 — CID 22920013

About 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline

4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline (PubChem CID 22920013) has the molecular formula C48H68N2 and a molecular weight of 673.09 g/mol. Its IUPAC name is 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline.

Molecular Properties

• Compound Name: 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
• PubChem CID: 22920013
• Molecular Formula: C48H68N2
• Molecular Weight: 673.09 g/mol
• Exact Mass: 672.54
• IUPAC Name: 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
• SMILES: CCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1
• InChI: InChI=1S/C48H68N2/c1-3-5-7-9-11-17-21-43-37-47(49)33-31-45(43)35-41-27-23-39(24-28-41)19-15-13-14-16-20-40-25-29-42(30-26-40)36-46-32-34-48(50)38-44(46)22-18-12-10-8-6-4-2/h23-34,37-38H,3-22,35-36,49-50H2,1-2H3
• InChIKey: PSNLCKJVMHUYSP-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.09
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline?

The IUPAC name of 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline (CID 22920013) is 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline.

What is the SMILES notation for 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline?

The canonical SMILES for 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline is CCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1.

What is the InChIKey of 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline?

The InChIKey is PSNLCKJVMHUYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2/c1-3-5-7-9-11-17-21-43-37-47(49)33-31-45(43)35-41-27-23-39(24-28-41)19-15-13-14-16-20-40-25-29-42(30-26-40)36-46-32-34-48(50)38-44(46)22-18-12-10-8-6-4-2/h23-34,37-38H,3-22,35-36,49-50H2,1-2H3.

What are the key properties of 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline?

4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline has a molecular weight of 673.09 g/mol, XLogP of 13.18, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline is sourced from PubChem (CID 22920013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).