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

C45H60N2 — CID 22919893

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline (PubChem CID 22919893) has the molecular formula C45H60N2 and a molecular weight of 628.99 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline
• PubChem CID: 22919893
• Molecular Formula: C45H60N2
• Molecular Weight: 628.99 g/mol
• Exact Mass: 628.48
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline
• SMILES: CCCCCC(c1ccc(C2(c3ccc(C(CCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C45H60N2/c1-6-8-10-12-43(41-24-22-39(46)30-33(41)4)35-14-18-37(19-15-35)45(28-26-32(3)27-29-45)38-20-16-36(17-21-38)44(13-11-9-7-2)42-25-23-40(47)31-34(42)5/h14-25,30-32,43-44H,6-13,26-29,46-47H2,1-5H3
• InChIKey: PRHVJGVLLCUZSL-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	12.39
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]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline (CID 22919893) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline is CCCCCC(c1ccc(C2(c3ccc(C(CCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C.

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

The InChIKey is PRHVJGVLLCUZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N2/c1-6-8-10-12-43(41-24-22-39(46)30-33(41)4)35-14-18-37(19-15-35)45(28-26-32(3)27-29-45)38-20-16-36(17-21-38)44(13-11-9-7-2)42-25-23-40(47)31-34(42)5/h14-25,30-32,43-44H,6-13,26-29,46-47H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline has a molecular weight of 628.99 g/mol, XLogP of 12.39, 14 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]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline is sourced from PubChem (CID 22919893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).