4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline

C44H60N2 — CID 22920674

About 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline

4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline (PubChem CID 22920674) has the molecular formula C44H60N2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline
• PubChem CID: 22920674
• Molecular Formula: C44H60N2
• Molecular Weight: 616.98 g/mol
• Exact Mass: 616.48
• IUPAC Name: 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline
• SMILES: CCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCC
• InChI: InChI=1S/C44H60N2/c1-3-15-41-33-37(31-35-21-27-43(45)28-22-35)19-25-39(41)17-13-11-9-7-5-6-8-10-12-14-18-40-26-20-38(34-42(40)16-4-2)32-36-23-29-44(46)30-24-36/h19-30,33-34H,3-18,31-32,45-46H2,1-2H3
• InChIKey: HBVFIFFSCDQKTJ-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.98
LogP ≤ 5	11.62
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-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline (CID 22920674) is 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline is CCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCC.

What is the InChIKey of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline?

The InChIKey is HBVFIFFSCDQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2/c1-3-15-41-33-37(31-35-21-27-43(45)28-22-35)19-25-39(41)17-13-11-9-7-5-6-8-10-12-14-18-40-26-20-38(34-42(40)16-4-2)32-36-23-29-44(46)30-24-36/h19-30,33-34H,3-18,31-32,45-46H2,1-2H3.

What are the key properties of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline?

4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline has a molecular weight of 616.98 g/mol, XLogP of 11.62, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline is sourced from PubChem (CID 22920674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).