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

C53H78N2 — CID 22920079

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

4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline (PubChem CID 22920079) has the molecular formula C53H78N2 and a molecular weight of 743.22 g/mol. Its IUPAC name is 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline
• PubChem CID: 22920079
• Molecular Formula: C53H78N2
• Molecular Weight: 743.22 g/mol
• Exact Mass: 742.62
• IUPAC Name: 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline
• SMILES: CCCCCCCCCCCC(c1ccc(CCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C53H78N2/c1-5-7-9-11-13-15-17-19-21-26-52(50-38-36-48(54)40-42(50)3)46-32-28-44(29-33-46)24-23-25-45-30-34-47(35-31-45)53(51-39-37-49(55)41-43(51)4)27-22-20-18-16-14-12-10-8-6-2/h28-41,52-53H,5-27,54-55H2,1-4H3
• InChIKey: FVJLCIYKDMJOOD-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.22
LogP ≤ 5	15.75
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)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline (CID 22920079) is 4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline.

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

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

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

The InChIKey is FVJLCIYKDMJOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N2/c1-5-7-9-11-13-15-17-19-21-26-52(50-38-36-48(54)40-42(50)3)46-32-28-44(29-33-46)24-23-25-45-30-34-47(35-31-45)53(51-39-37-49(55)41-43(51)4)27-22-20-18-16-14-12-10-8-6-2/h28-41,52-53H,5-27,54-55H2,1-4H3.

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

4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline has a molecular weight of 743.22 g/mol, XLogP of 15.75, 28 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)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline is sourced from PubChem (CID 22920079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).