4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline

C41H54N2 — CID 18976923

About 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline

4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline (PubChem CID 18976923) has the molecular formula C41H54N2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline
• PubChem CID: 18976923
• Molecular Formula: C41H54N2
• Molecular Weight: 574.90 g/mol
• Exact Mass: 574.43
• IUPAC Name: 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline
• SMILES: Cc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1C
• InChI: InChI=1S/C41H54N2/c1-32-28-36(30-34-18-24-40(42)25-19-34)16-22-38(32)14-12-10-8-6-4-3-5-7-9-11-13-15-39-23-17-37(29-33(39)2)31-35-20-26-41(43)27-21-35/h16-29H,3-15,30-31,42-43H2,1-2H3
• InChIKey: KKFLQBKLUDHANK-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.90
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline (CID 18976923) is 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline is Cc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1C.

What is the InChIKey of 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline?

The InChIKey is KKFLQBKLUDHANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2/c1-32-28-36(30-34-18-24-40(42)25-19-34)16-22-38(32)14-12-10-8-6-4-3-5-7-9-11-13-15-39-23-17-37(29-33(39)2)31-35-20-26-41(43)27-21-35/h16-29H,3-15,30-31,42-43H2,1-2H3.

What are the key properties of 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline?

4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline has a molecular weight of 574.90 g/mol, XLogP of 10.73, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline is sourced from PubChem (CID 18976923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).