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

C46H62N2 — CID 70271985

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline (PubChem CID 70271985) has the molecular formula C46H62N2 and a molecular weight of 643.02 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline
• PubChem CID: 70271985
• Molecular Formula: C46H62N2
• Molecular Weight: 643.02 g/mol
• Exact Mass: 642.49
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline
• SMILES: CCCCC(c1ccc(C(CCC)(c2ccc(C(CCCC)c3ccc(N)cc3C)cc2)C2CCCCC2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C46H62N2/c1-6-9-16-44(42-28-26-40(47)31-33(42)4)35-18-22-38(23-19-35)46(30-8-3,37-14-12-11-13-15-37)39-24-20-36(21-25-39)45(17-10-7-2)43-29-27-41(48)32-34(43)5/h18-29,31-32,37,44-45H,6-17,30,47-48H2,1-5H3
• InChIKey: KRZJMLCMXUBIKI-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.02
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline (CID 70271985) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline.

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

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

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

The InChIKey is KRZJMLCMXUBIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N2/c1-6-9-16-44(42-28-26-40(47)31-33(42)4)35-18-22-38(23-19-35)46(30-8-3,37-14-12-11-13-15-37)39-24-20-36(21-25-39)45(17-10-7-2)43-29-27-41(48)32-34(43)5/h18-29,31-32,37,44-45H,6-17,30,47-48H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-1-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline has a molecular weight of 643.02 g/mol, XLogP of 12.78, 15 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-cyclohexylbutyl]phenyl]pentyl]-3-methylaniline is sourced from PubChem (CID 70271985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).