4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline

C46H64N2 — CID 22919045

About 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline

4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline (PubChem CID 22919045) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline.

Molecular Properties

• Compound Name: 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
• PubChem CID: 22919045
• Molecular Formula: C46H64N2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.51
• IUPAC Name: 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
• SMILES: CCCCc1cc(Cc2ccc(CCCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCC)c4)cc3)cc2)ccc1N
• InChI: InChI=1S/C46H64N2/c1-3-5-19-43-35-41(29-31-45(43)47)33-39-25-21-37(22-26-39)17-15-13-11-9-7-8-10-12-14-16-18-38-23-27-40(28-24-38)34-42-30-32-46(48)44(36-42)20-6-4-2/h21-32,35-36H,3-20,33-34,47-48H2,1-2H3
• InChIKey: UTGLUEFEIPEDKA-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	12.40
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-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline?

The IUPAC name of 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline (CID 22919045) is 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline.

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

The canonical SMILES for 4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline is CCCCc1cc(Cc2ccc(CCCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCC)c4)cc3)cc2)ccc1N.

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

The InChIKey is UTGLUEFEIPEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-3-5-19-43-35-41(29-31-45(43)47)33-39-25-21-37(22-26-39)17-15-13-11-9-7-8-10-12-14-16-18-38-23-27-40(28-24-38)34-42-30-32-46(48)44(36-42)20-6-4-2/h21-32,35-36H,3-20,33-34,47-48H2,1-2H3.

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

4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline has a molecular weight of 645.03 g/mol, XLogP of 12.40, 23 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-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline is sourced from PubChem (CID 22919045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).