4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline

C48H68N2 — CID 22919570

About 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline

4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline (PubChem CID 22919570) has the molecular formula C48H68N2 and a molecular weight of 673.09 g/mol. Its IUPAC name is 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline.

Molecular Properties

• Compound Name: 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
• PubChem CID: 22919570
• Molecular Formula: C48H68N2
• Molecular Weight: 673.09 g/mol
• Exact Mass: 672.54
• IUPAC Name: 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
• SMILES: CCCCCc1cc(Cc2ccc(CCCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCCC)c4)cc3)cc2)ccc1N
• InChI: InChI=1S/C48H68N2/c1-3-5-15-21-45-37-43(31-33-47(45)49)35-41-27-23-39(24-28-41)19-17-13-11-9-7-8-10-12-14-18-20-40-25-29-42(30-26-40)36-44-32-34-48(50)46(38-44)22-16-6-4-2/h23-34,37-38H,3-22,35-36,49-50H2,1-2H3
• InChIKey: NJOATQOGIDPLMA-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.09
LogP ≤ 5	13.18
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-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline?

The IUPAC name of 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline (CID 22919570) is 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline.

What is the SMILES notation for 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline?

The canonical SMILES for 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline is CCCCCc1cc(Cc2ccc(CCCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCCC)c4)cc3)cc2)ccc1N.

What is the InChIKey of 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline?

The InChIKey is NJOATQOGIDPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2/c1-3-5-15-21-45-37-43(31-33-47(45)49)35-41-27-23-39(24-28-41)19-17-13-11-9-7-8-10-12-14-18-20-40-25-29-42(30-26-40)36-44-32-34-48(50)46(38-44)22-16-6-4-2/h23-34,37-38H,3-22,35-36,49-50H2,1-2H3.

What are the key properties of 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline?

4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline has a molecular weight of 673.09 g/mol, XLogP of 13.18, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline is sourced from PubChem (CID 22919570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).