4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline

C50H72N2 — CID 22919837

About 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline

4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline (PubChem CID 22919837) has the molecular formula C50H72N2 and a molecular weight of 701.14 g/mol. Its IUPAC name is 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline.

Molecular Properties

• Compound Name: 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline
• PubChem CID: 22919837
• Molecular Formula: C50H72N2
• Molecular Weight: 701.14 g/mol
• Exact Mass: 700.57
• IUPAC Name: 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline
• SMILES: CCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1
• InChI: InChI=1S/C50H72N2/c1-3-5-7-9-15-19-23-45-39-49(51)35-33-47(45)37-43-29-25-41(26-30-43)21-17-13-11-12-14-18-22-42-27-31-44(32-28-42)38-48-34-36-50(52)40-46(48)24-20-16-10-8-6-4-2/h25-36,39-40H,3-24,37-38,51-52H2,1-2H3
• InChIKey: URMZNGOUZLLPFD-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.14
LogP ≤ 5	13.96
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-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline?

The IUPAC name of 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline (CID 22919837) is 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline.

What is the SMILES notation for 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline?

The canonical SMILES for 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline is CCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1.

What is the InChIKey of 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline?

The InChIKey is URMZNGOUZLLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2/c1-3-5-7-9-15-19-23-45-39-49(51)35-33-47(45)37-43-29-25-41(26-30-43)21-17-13-11-12-14-18-22-42-27-31-44(32-28-42)38-48-34-36-50(52)40-46(48)24-20-16-10-8-6-4-2/h25-36,39-40H,3-24,37-38,51-52H2,1-2H3.

What are the key properties of 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline?

4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline has a molecular weight of 701.14 g/mol, XLogP of 13.96, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline is sourced from PubChem (CID 22919837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).