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

C49H68N2 — CID 70271778

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline (PubChem CID 70271778) has the molecular formula C49H68N2 and a molecular weight of 685.10 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline
• PubChem CID: 70271778
• Molecular Formula: C49H68N2
• Molecular Weight: 685.10 g/mol
• Exact Mass: 684.54
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline
• SMILES: CCCCCC(c1ccc(C(CCCC)(c2ccc(C(CCCCC)c3ccc(N)cc3C)cc2)C2CCCCC2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C49H68N2/c1-6-9-13-19-47(45-31-29-43(50)34-36(45)4)38-21-25-41(26-22-38)49(33-11-8-3,40-17-15-12-16-18-40)42-27-23-39(24-28-42)48(20-14-10-7-2)46-32-30-44(51)35-37(46)5/h21-32,34-35,40,47-48H,6-20,33,50-51H2,1-5H3
• InChIKey: NICVYDBTYHVFKO-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.10
LogP ≤ 5	13.95
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-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline (CID 70271778) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline is CCCCCC(c1ccc(C(CCCC)(c2ccc(C(CCCCC)c3ccc(N)cc3C)cc2)C2CCCCC2)cc1)c1ccc(N)cc1C.

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

The InChIKey is NICVYDBTYHVFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N2/c1-6-9-13-19-47(45-31-29-43(50)34-36(45)4)38-21-25-41(26-22-38)49(33-11-8-3,40-17-15-12-16-18-40)42-27-23-39(24-28-42)48(20-14-10-7-2)46-32-30-44(51)35-37(46)5/h21-32,34-35,40,47-48H,6-20,33,50-51H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline has a molecular weight of 685.10 g/mol, XLogP of 13.95, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-1-cyclohexylpentyl]phenyl]hexyl]-3-methylaniline is sourced from PubChem (CID 70271778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).