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

C38H48N2 — CID 22920362

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

4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline (PubChem CID 22920362) has the molecular formula C38H48N2 and a molecular weight of 532.82 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline
• PubChem CID: 22920362
• Molecular Formula: C38H48N2
• Molecular Weight: 532.82 g/mol
• Exact Mass: 532.38
• IUPAC Name: 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline
• SMILES: CCCCC(c1ccc(CCc2ccc(C(CCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C38H48N2/c1-5-7-9-37(35-23-21-33(39)25-27(35)3)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)38(10-8-6-2)36-24-22-34(40)26-28(36)4/h13-26,37-38H,5-12,39-40H2,1-4H3
• InChIKey: RFMHBHVOCSWUJW-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.82
LogP ≤ 5	9.90
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-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline (CID 22920362) is 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline is CCCCC(c1ccc(CCc2ccc(C(CCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

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

The InChIKey is RFMHBHVOCSWUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2/c1-5-7-9-37(35-23-21-33(39)25-27(35)3)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)38(10-8-6-2)36-24-22-34(40)26-28(36)4/h13-26,37-38H,5-12,39-40H2,1-4H3.

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

4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline has a molecular weight of 532.82 g/mol, XLogP of 9.90, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]ethyl]phenyl]pentyl]-3-methylaniline is sourced from PubChem (CID 22920362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).