4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline

C49H70N2 — CID 22919524

About 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline

4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline (PubChem CID 22919524) has the molecular formula C49H70N2 and a molecular weight of 687.11 g/mol. Its IUPAC name is 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline
• PubChem CID: 22919524
• Molecular Formula: C49H70N2
• Molecular Weight: 687.11 g/mol
• Exact Mass: 686.55
• IUPAC Name: 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline
• SMILES: CCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CC
• InChI: InChI=1S/C49H70N2/c1-3-44-38-42(36-40-26-32-48(50)33-27-40)24-30-46(44)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-47-31-25-43(39-45(47)4-2)37-41-28-34-49(51)35-29-41/h24-35,38-39H,3-23,36-37,50-51H2,1-2H3
• InChIKey: BNYDPFJBIOMKDE-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.11
LogP ≤ 5	13.57
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-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline (CID 22919524) is 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline is CCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CC.

What is the InChIKey of 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline?

The InChIKey is BNYDPFJBIOMKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2/c1-3-44-38-42(36-40-26-32-48(50)33-27-40)24-30-46(44)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-47-31-25-43(39-45(47)4-2)37-41-28-34-49(51)35-29-41/h24-35,38-39H,3-23,36-37,50-51H2,1-2H3.

What are the key properties of 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline?

4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline has a molecular weight of 687.11 g/mol, XLogP of 13.57, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[19-[4-[(4-aminophenyl)methyl]-2-ethylphenyl]nonadecyl]-3-ethylphenyl]methyl]aniline is sourced from PubChem (CID 22919524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).