4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline

C49H70N2 — CID 18976704

About 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline

4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline (PubChem CID 18976704) has the molecular formula C49H70N2 and a molecular weight of 687.11 g/mol. Its IUPAC name is 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline
• PubChem CID: 18976704
• Molecular Formula: C49H70N2
• Molecular Weight: 687.11 g/mol
• Exact Mass: 686.55
• IUPAC Name: 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline
• SMILES: CCCCCCCCCCC(c1ccc(Cc2ccc(C(CCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C49H70N2/c1-5-7-9-11-13-15-17-19-21-48(46-33-31-44(50)35-38(46)3)42-27-23-40(24-28-42)37-41-25-29-43(30-26-41)49(47-34-32-45(51)36-39(47)4)22-20-18-16-14-12-10-8-6-2/h23-36,48-49H,5-22,37,50-51H2,1-4H3
• InChIKey: KQFDNHMOUSUJFX-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.11
LogP ≤ 5	14.38
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-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline (CID 18976704) is 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline is CCCCCCCCCCC(c1ccc(Cc2ccc(C(CCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

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

The InChIKey is KQFDNHMOUSUJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2/c1-5-7-9-11-13-15-17-19-21-48(46-33-31-44(50)35-38(46)3)42-27-23-40(24-28-42)37-41-25-29-43(30-26-41)49(47-34-32-45(51)36-39(47)4)22-20-18-16-14-12-10-8-6-2/h23-36,48-49H,5-22,37,50-51H2,1-4H3.

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

4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline has a molecular weight of 687.11 g/mol, XLogP of 14.38, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline is sourced from PubChem (CID 18976704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).