4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline

C55H82N2 — CID 22920824

About 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline

4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline (PubChem CID 22920824) has the molecular formula C55H82N2 and a molecular weight of 771.28 g/mol. Its IUPAC name is 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline
• PubChem CID: 22920824
• Molecular Formula: C55H82N2
• Molecular Weight: 771.28 g/mol
• Exact Mass: 770.65
• IUPAC Name: 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline
• SMILES: CCCCCCCCCCCCC(c1ccc(CCCc2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C55H82N2/c1-5-7-9-11-13-15-17-19-21-23-28-54(52-40-38-50(56)42-44(52)3)48-34-30-46(31-35-48)26-25-27-47-32-36-49(37-33-47)55(53-41-39-51(57)43-45(53)4)29-24-22-20-18-16-14-12-10-8-6-2/h30-43,54-55H,5-29,56-57H2,1-4H3
• InChIKey: ADYWUYCWYYCGNN-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.28
LogP ≤ 5	16.53
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-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline (CID 22920824) is 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline is CCCCCCCCCCCCC(c1ccc(CCCc2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline?

The InChIKey is ADYWUYCWYYCGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82N2/c1-5-7-9-11-13-15-17-19-21-23-28-54(52-40-38-50(56)42-44(52)3)48-34-30-46(31-35-48)26-25-27-47-32-36-49(37-33-47)55(53-41-39-51(57)43-45(53)4)29-24-22-20-18-16-14-12-10-8-6-2/h30-43,54-55H,5-29,56-57H2,1-4H3.

What are the key properties of 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline?

4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline has a molecular weight of 771.28 g/mol, XLogP of 16.53, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]propyl]phenyl]tridecyl]-3-methylaniline is sourced from PubChem (CID 22920824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).