4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline

C43H58N2 — CID 22920489

About 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline

4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline (PubChem CID 22920489) has the molecular formula C43H58N2 and a molecular weight of 602.95 g/mol. Its IUPAC name is 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline
• PubChem CID: 22920489
• Molecular Formula: C43H58N2
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.46
• IUPAC Name: 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline
• SMILES: CCCCc1cc(CCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCCC)c2)ccc1Cc1ccc(N)cc1
• InChI: InChI=1S/C43H58N2/c1-3-5-16-38-30-34(18-24-40(38)32-36-20-26-42(44)27-21-36)14-12-10-8-7-9-11-13-15-35-19-25-41(39(31-35)17-6-4-2)33-37-22-28-43(45)29-23-37/h18-31H,3-17,32-33,44-45H2,1-2H3
• InChIKey: XMTFBTMMKLIQCH-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	11.23
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-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline (CID 22920489) is 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline is CCCCc1cc(CCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCCC)c2)ccc1Cc1ccc(N)cc1.

What is the InChIKey of 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline?

The InChIKey is XMTFBTMMKLIQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2/c1-3-5-16-38-30-34(18-24-40(38)32-36-20-26-42(44)27-21-36)14-12-10-8-7-9-11-13-15-35-19-25-41(39(31-35)17-6-4-2)33-37-22-28-43(45)29-23-37/h18-31H,3-17,32-33,44-45H2,1-2H3.

What are the key properties of 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline?

4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline has a molecular weight of 602.95 g/mol, XLogP of 11.23, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline is sourced from PubChem (CID 22920489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).