4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline

C45H46N2 — CID 22920870

About 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline

4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline (PubChem CID 22920870) has the molecular formula C45H46N2 and a molecular weight of 614.88 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
• PubChem CID: 22920870
• Molecular Formula: C45H46N2
• Molecular Weight: 614.88 g/mol
• Exact Mass: 614.37
• IUPAC Name: 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
• SMILES: CCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(N)cc4)cc3)cc2)ccc1Cc1ccc(Cc2ccc(N)cc2)cc1
• InChI: InChI=1S/C45H46N2/c1-2-3-4-42-32-41(17-22-43(42)31-40-15-13-36(14-16-40)29-39-20-25-45(47)26-21-39)30-37-11-9-34(10-12-37)27-33-5-7-35(8-6-33)28-38-18-23-44(46)24-19-38/h5-26,32H,2-4,27-31,46-47H2,1H3
• InChIKey: ORMIMDLTALTJML-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	10.15
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline?

The IUPAC name of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline (CID 22920870) is 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline is CCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(N)cc4)cc3)cc2)ccc1Cc1ccc(Cc2ccc(N)cc2)cc1.

What is the InChIKey of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline?

The InChIKey is ORMIMDLTALTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2/c1-2-3-4-42-32-41(17-22-43(42)31-40-15-13-36(14-16-40)29-39-20-25-45(47)26-21-39)30-37-11-9-34(10-12-37)27-33-5-7-35(8-6-33)28-38-18-23-44(46)24-19-38/h5-26,32H,2-4,27-31,46-47H2,1H3.

What are the key properties of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline?

4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline has a molecular weight of 614.88 g/mol, XLogP of 10.15, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 22920870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).