4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline

C43H58N2 — CID 22920346

About 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline

4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline (PubChem CID 22920346) has the molecular formula C43H58N2 and a molecular weight of 602.95 g/mol. Its IUPAC name is 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline
• PubChem CID: 22920346
• Molecular Formula: C43H58N2
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.46
• IUPAC Name: 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline
• SMILES: CCCCCCCCCCC(CCc1ccc(Cc2ccc(N)cc2C)cc1)CCc1ccc(Cc2ccc(N)cc2C)cc1
• InChI: InChI=1S/C43H58N2/c1-4-5-6-7-8-9-10-11-12-35(13-15-36-17-21-38(22-18-36)31-40-25-27-42(44)29-33(40)2)14-16-37-19-23-39(24-20-37)32-41-26-28-43(45)30-34(41)3/h17-30,35H,4-16,31-32,44-45H2,1-3H3
• InChIKey: FCSCPIBPYBFZPP-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	11.36
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-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline?

The IUPAC name of 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline (CID 22920346) is 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline.

What is the SMILES notation for 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline?

The canonical SMILES for 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline is CCCCCCCCCCC(CCc1ccc(Cc2ccc(N)cc2C)cc1)CCc1ccc(Cc2ccc(N)cc2C)cc1.

What is the InChIKey of 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline?

The InChIKey is FCSCPIBPYBFZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2/c1-4-5-6-7-8-9-10-11-12-35(13-15-36-17-21-38(22-18-36)31-40-25-27-42(44)29-33(40)2)14-16-37-19-23-39(24-20-37)32-41-26-28-43(45)30-34(41)3/h17-30,35H,4-16,31-32,44-45H2,1-3H3.

What are the key properties of 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline?

4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline has a molecular weight of 602.95 g/mol, XLogP of 11.36, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 22920346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).