4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline

C51H74N2 — CID 22919315

About 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline

4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline (PubChem CID 22919315) has the molecular formula C51H74N2 and a molecular weight of 715.17 g/mol. Its IUPAC name is 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline.

Molecular Properties

• Compound Name: 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline
• PubChem CID: 22919315
• Molecular Formula: C51H74N2
• Molecular Weight: 715.17 g/mol
• Exact Mass: 714.59
• IUPAC Name: 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline
• SMILES: CCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCC)cc2)cc1
• InChI: InChI=1S/C51H74N2/c1-3-22-46-40-50(52)36-34-48(46)38-44-30-26-42(27-31-44)24-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-43-28-32-45(33-29-43)39-49-35-37-51(53)41-47(49)23-4-2/h26-37,40-41H,3-25,38-39,52-53H2,1-2H3
• InChIKey: YQPSFGVTPWMOJW-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.17
LogP ≤ 5	14.35
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-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline?

The IUPAC name of 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline (CID 22919315) is 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline.

What is the SMILES notation for 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline?

The canonical SMILES for 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline is CCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCC)cc2)cc1.

What is the InChIKey of 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline?

The InChIKey is YQPSFGVTPWMOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N2/c1-3-22-46-40-50(52)36-34-48(46)38-44-30-26-42(27-31-44)24-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-43-28-32-45(33-29-43)39-49-35-37-51(53)41-47(49)23-4-2/h26-37,40-41H,3-25,38-39,52-53H2,1-2H3.

What are the key properties of 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline?

4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline has a molecular weight of 715.17 g/mol, XLogP of 14.35, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline is sourced from PubChem (CID 22919315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).