4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline

C45H62N2 — CID 22919699

About 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline

4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline (PubChem CID 22919699) has the molecular formula C45H62N2 and a molecular weight of 631.01 g/mol. Its IUPAC name is 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline.

Molecular Properties

• Compound Name: 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
• PubChem CID: 22919699
• Molecular Formula: C45H62N2
• Molecular Weight: 631.01 g/mol
• Exact Mass: 630.49
• IUPAC Name: 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
• SMILES: CCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCC)cc2)cc1
• InChI: InChI=1S/C45H62N2/c1-3-5-7-14-18-40-34-44(46)30-28-42(40)32-38-24-20-36(21-25-38)16-12-10-9-11-13-17-37-22-26-39(27-23-37)33-43-29-31-45(47)35-41(43)19-15-8-6-4-2/h20-31,34-35H,3-19,32-33,46-47H2,1-2H3
• InChIKey: BHJLKKWQXQOBHX-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.01
LogP ≤ 5	12.01
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-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline?

The IUPAC name of 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline (CID 22919699) is 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline.

What is the SMILES notation for 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline?

The canonical SMILES for 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline is CCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCC)cc2)cc1.

What is the InChIKey of 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline?

The InChIKey is BHJLKKWQXQOBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N2/c1-3-5-7-14-18-40-34-44(46)30-28-42(40)32-38-24-20-36(21-25-38)16-12-10-9-11-13-17-37-22-26-39(27-23-37)33-43-29-31-45(47)35-41(43)19-15-8-6-4-2/h20-31,34-35H,3-19,32-33,46-47H2,1-2H3.

What are the key properties of 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline?

4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline has a molecular weight of 631.01 g/mol, XLogP of 12.01, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline is sourced from PubChem (CID 22919699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).