4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline

C50H70N2 — CID 70273401

About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline (PubChem CID 70273401) has the molecular formula C50H70N2 and a molecular weight of 699.12 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline
• PubChem CID: 70273401
• Molecular Formula: C50H70N2
• Molecular Weight: 699.12 g/mol
• Exact Mass: 698.55
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline
• SMILES: CCCCCCCC(c1ccc(C(CCCC)c2ccc(N)cc2C)cc1)(c1ccc(C(CCCC)c2ccc(N)cc2C)cc1)C1CCCCC1
• InChI: InChI=1S/C50H70N2/c1-6-9-12-13-17-34-50(41-18-15-14-16-19-41,42-26-22-39(23-27-42)48(20-10-7-2)46-32-30-44(51)35-37(46)4)43-28-24-40(25-29-43)49(21-11-8-3)47-33-31-45(52)36-38(47)5/h22-33,35-36,41,48-49H,6-21,34,51-52H2,1-5H3
• InChIKey: JISNYENXDDIXOQ-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.12
LogP ≤ 5	14.34
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)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline (CID 70273401) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline is CCCCCCCC(c1ccc(C(CCCC)c2ccc(N)cc2C)cc1)(c1ccc(C(CCCC)c2ccc(N)cc2C)cc1)C1CCCCC1.

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

The InChIKey is JISNYENXDDIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N2/c1-6-9-12-13-17-34-50(41-18-15-14-16-19-41,42-26-22-39(23-27-42)48(20-10-7-2)46-32-30-44(51)35-37(46)4)43-28-24-40(25-29-43)49(21-11-8-3)47-33-31-45(52)36-38(47)5/h22-33,35-36,41,48-49H,6-21,34,51-52H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline has a molecular weight of 699.12 g/mol, XLogP of 14.34, 19 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)pentyl]phenyl]-1-cyclohexyloctyl]phenyl]pentyl]-3-methylaniline is sourced from PubChem (CID 70273401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).