4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline

C39H50N2 — CID 18976792

About 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline

4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline (PubChem CID 18976792) has the molecular formula C39H50N2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline
• PubChem CID: 18976792
• Molecular Formula: C39H50N2
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.40
• IUPAC Name: 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline
• SMILES: CCCCCC(c1ccc(Cc2ccc(C(CCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C39H50N2/c1-5-7-9-11-38(36-23-21-34(40)25-28(36)3)32-17-13-30(14-18-32)27-31-15-19-33(20-16-31)39(12-10-8-6-2)37-24-22-35(41)26-29(37)4/h13-26,38-39H,5-12,27,40-41H2,1-4H3
• InChIKey: ZZSQZXIUEWKBOI-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	10.48
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-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline (CID 18976792) is 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline is CCCCCC(c1ccc(Cc2ccc(C(CCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline?

The InChIKey is ZZSQZXIUEWKBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2/c1-5-7-9-11-38(36-23-21-34(40)25-28(36)3)32-17-13-30(14-18-32)27-31-15-19-33(20-16-31)39(12-10-8-6-2)37-24-22-35(41)26-29(37)4/h13-26,38-39H,5-12,27,40-41H2,1-4H3.

What are the key properties of 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline?

4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline has a molecular weight of 546.84 g/mol, XLogP of 10.48, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]methyl]phenyl]hexyl]-3-methylaniline is sourced from PubChem (CID 18976792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).