4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline

C45H60N2 — CID 22919613

About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline (PubChem CID 22919613) 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)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
• PubChem CID: 22919613
• 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)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
• SMILES: CCCCCCCC1CCC(c2ccc(C(CC)c3ccc(N)cc3C)cc2)(c2ccc(C(CC)c3ccc(N)cc3C)cc2)CC1
• InChI: InChI=1S/C45H60N2/c1-6-9-10-11-12-13-34-26-28-45(29-27-34,37-18-14-35(15-19-37)41(7-2)43-24-22-39(46)30-32(43)4)38-20-16-36(17-21-38)42(8-3)44-25-23-40(47)31-33(44)5/h14-25,30-31,34,41-42H,6-13,26-29,46-47H2,1-5H3
• InChIKey: NEEHUVQOWFGKAU-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)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline (CID 22919613) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline is CCCCCCCC1CCC(c2ccc(C(CC)c3ccc(N)cc3C)cc2)(c2ccc(C(CC)c3ccc(N)cc3C)cc2)CC1.

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

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

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-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)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline is sourced from PubChem (CID 22919613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).