4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline

C46H64N2 — CID 22920322

About 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline

4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline (PubChem CID 22920322) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline.

Molecular Properties

• Compound Name: 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline
• PubChem CID: 22920322
• Molecular Formula: C46H64N2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.51
• IUPAC Name: 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline
• SMILES: CCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCC)cc2)cc1
• InChI: InChI=1S/C46H64N2/c1-3-17-41-35-45(47)31-29-43(41)33-39-25-21-37(22-26-39)19-15-13-11-9-7-5-6-8-10-12-14-16-20-38-23-27-40(28-24-38)34-44-30-32-46(48)36-42(44)18-4-2/h21-32,35-36H,3-20,33-34,47-48H2,1-2H3
• InChIKey: IEXDIKCUSXBSSA-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	12.40
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-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline?

The IUPAC name of 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline (CID 22920322) is 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline.

What is the SMILES notation for 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline?

The canonical SMILES for 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline is CCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCC)cc2)cc1.

What is the InChIKey of 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline?

The InChIKey is IEXDIKCUSXBSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-3-17-41-35-45(47)31-29-43(41)33-39-25-21-37(22-26-39)19-15-13-11-9-7-5-6-8-10-12-14-16-20-38-23-27-40(28-24-38)34-44-30-32-46(48)36-42(44)18-4-2/h21-32,35-36H,3-20,33-34,47-48H2,1-2H3.

What are the key properties of 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline?

4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline has a molecular weight of 645.03 g/mol, XLogP of 12.40, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline is sourced from PubChem (CID 22920322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).