4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline

C44H60N2 — CID 22920451

About 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline

4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline (PubChem CID 22920451) has the molecular formula C44H60N2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline.

Molecular Properties

• Compound Name: 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline
• PubChem CID: 22920451
• Molecular Formula: C44H60N2
• Molecular Weight: 616.98 g/mol
• Exact Mass: 616.48
• IUPAC Name: 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline
• SMILES: CCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1
• InChI: InChI=1S/C44H60N2/c1-3-39-33-43(45)29-27-41(39)31-37-23-19-35(20-24-37)17-15-13-11-9-7-5-6-8-10-12-14-16-18-36-21-25-38(26-22-36)32-42-28-30-44(46)34-40(42)4-2/h19-30,33-34H,3-18,31-32,45-46H2,1-2H3
• InChIKey: QFUVPQLGBVXYGP-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline?

The IUPAC name of 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline (CID 22920451) is 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline.

What is the SMILES notation for 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline?

The canonical SMILES for 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline is CCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1.

What is the InChIKey of 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline?

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

What are the key properties of 4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline?

4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline 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-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline is sourced from PubChem (CID 22920451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).