4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline

C46H64N2 — CID 22920336

About 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline

4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline (PubChem CID 22920336) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline.

Molecular Properties

• Compound Name: 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline
• PubChem CID: 22920336
• Molecular Formula: C46H64N2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.51
• IUPAC Name: 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline
• SMILES: CCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1
• InChI: InChI=1S/C46H64N2/c1-3-41-35-45(47)31-29-43(41)33-39-25-21-37(22-26-39)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-38-23-27-40(28-24-38)34-44-30-32-46(48)36-42(44)4-2/h21-32,35-36H,3-20,33-34,47-48H2,1-2H3
• InChIKey: PSZBMXHCIOZWOO-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	12.40
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-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline?

The IUPAC name of 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline (CID 22920336) is 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline.

What is the SMILES notation for 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline?

The canonical SMILES for 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline is CCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1.

What is the InChIKey of 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline?

The InChIKey is PSZBMXHCIOZWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-3-41-35-45(47)31-29-43(41)33-39-25-21-37(22-26-39)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-38-23-27-40(28-24-38)34-44-30-32-46(48)36-42(44)4-2/h21-32,35-36H,3-20,33-34,47-48H2,1-2H3.

What are the key properties of 4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline?

4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline has a molecular weight of 645.03 g/mol, XLogP of 12.40, 23 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-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline is sourced from PubChem (CID 22920336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).