4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline

C43H58N2 — CID 22921088

About 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline

4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline (PubChem CID 22921088) has the molecular formula C43H58N2 and a molecular weight of 602.95 g/mol. Its IUPAC name is 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline.

Molecular Properties

• Compound Name: 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline
• PubChem CID: 22921088
• Molecular Formula: C43H58N2
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.46
• IUPAC Name: 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline
• SMILES: CCCCCCCc1cc(N)ccc1Cc1ccc(CCCc2ccc(Cc3ccc(N)cc3CCCCCCC)cc2)cc1
• InChI: InChI=1S/C43H58N2/c1-3-5-7-9-11-16-38-32-42(44)28-26-40(38)30-36-22-18-34(19-23-36)14-13-15-35-20-24-37(25-21-35)31-41-27-29-43(45)33-39(41)17-12-10-8-6-4-2/h18-29,32-33H,3-17,30-31,44-45H2,1-2H3
• InChIKey: NLCBGQXABFMCEO-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	11.23
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-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline?

The IUPAC name of 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline (CID 22921088) is 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline.

What is the SMILES notation for 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline?

The canonical SMILES for 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline is CCCCCCCc1cc(N)ccc1Cc1ccc(CCCc2ccc(Cc3ccc(N)cc3CCCCCCC)cc2)cc1.

What is the InChIKey of 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline?

The InChIKey is NLCBGQXABFMCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2/c1-3-5-7-9-11-16-38-32-42(44)28-26-40(38)30-36-22-18-34(19-23-36)14-13-15-35-20-24-37(25-21-35)31-41-27-29-43(45)33-39(41)17-12-10-8-6-4-2/h18-29,32-33H,3-17,30-31,44-45H2,1-2H3.

What are the key properties of 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline?

4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline has a molecular weight of 602.95 g/mol, XLogP of 11.23, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline is sourced from PubChem (CID 22921088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).