4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline

C50H72N2 — CID 22920577

About 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline

4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline (PubChem CID 22920577) has the molecular formula C50H72N2 and a molecular weight of 701.14 g/mol. Its IUPAC name is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline
• PubChem CID: 22920577
• Molecular Formula: C50H72N2
• Molecular Weight: 701.14 g/mol
• Exact Mass: 700.57
• IUPAC Name: 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline
• SMILES: CCCCc1cc(CCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCCC)c2)ccc1Cc1ccc(N)cc1
• InChI: InChI=1S/C50H72N2/c1-3-5-23-45-37-41(25-31-47(45)39-43-27-33-49(51)34-28-43)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-42-26-32-48(46(38-42)24-6-4-2)40-44-29-35-50(52)36-30-44/h25-38H,3-24,39-40,51-52H2,1-2H3
• InChIKey: ZFIYTYGCGIFIKK-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': '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-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline (CID 22920577) is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline is CCCCc1cc(CCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCCC)c2)ccc1Cc1ccc(N)cc1.

What is the InChIKey of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline?

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

What are the key properties of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline?

4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline 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-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline is sourced from PubChem (CID 22920577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).