4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline

C44H60N2 — CID 22920078

About 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline

4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline (PubChem CID 22920078) has the molecular formula C44H60N2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline
• PubChem CID: 22920078
• Molecular Formula: C44H60N2
• Molecular Weight: 616.98 g/mol
• Exact Mass: 616.48
• IUPAC Name: 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline
• SMILES: CCC(c1ccc(CCCCCCCCCCCCc2ccc(C(CC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C44H60N2/c1-5-41(43-29-27-39(45)31-33(43)3)37-23-19-35(20-24-37)17-15-13-11-9-7-8-10-12-14-16-18-36-21-25-38(26-22-36)42(6-2)44-30-28-40(46)32-34(44)4/h19-32,41-42H,5-18,45-46H2,1-4H3
• InChIKey: AIELZKKCXFWWKH-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.98
LogP ≤ 5	12.24
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-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline (CID 22920078) is 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline is CCC(c1ccc(CCCCCCCCCCCCc2ccc(C(CC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?

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

What are the key properties of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?

4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline has a molecular weight of 616.98 g/mol, XLogP of 12.24, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline is sourced from PubChem (CID 22920078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).