4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline

C39H50N2 — CID 22920241

About 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline

4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline (PubChem CID 22920241) has the molecular formula C39H50N2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline.

Molecular Properties

• Compound Name: 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline
• PubChem CID: 22920241
• Molecular Formula: C39H50N2
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.40
• IUPAC Name: 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline
• SMILES: CCCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CCC)cc2)cc1
• InChI: InChI=1S/C39H50N2/c1-3-10-34-28-38(40)24-22-36(34)26-32-18-14-30(15-19-32)12-8-6-5-7-9-13-31-16-20-33(21-17-31)27-37-23-25-39(41)29-35(37)11-4-2/h14-25,28-29H,3-13,26-27,40-41H2,1-2H3
• InChIKey: OPZOCCLOVMGEKL-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	9.67
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-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline?

The IUPAC name of 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline (CID 22920241) is 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline.

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

The canonical SMILES for 4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline is CCCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CCC)cc2)cc1.

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

The InChIKey is OPZOCCLOVMGEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2/c1-3-10-34-28-38(40)24-22-36(34)26-32-18-14-30(15-19-32)12-8-6-5-7-9-13-31-16-20-33(21-17-31)27-37-23-25-39(41)29-35(37)11-4-2/h14-25,28-29H,3-13,26-27,40-41H2,1-2H3.

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

4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline has a molecular weight of 546.84 g/mol, XLogP of 9.67, 16 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-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline is sourced from PubChem (CID 22920241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).