6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine

C₁₃H₁₇N₅ — CID 158961059

About 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine

6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine (PubChem CID 158961059) has the molecular formula C₁₃H₁₇N₅ and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine.

Molecular Properties

• Compound Name: 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine
• PubChem CID: 158961059
• Molecular Formula: C₁₃H₁₇N₅
• Molecular Weight: 243.31 g/mol
• Exact Mass: 243.15
• IUPAC Name: 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine
• SMILES: Cc1ccc(-c2c(N)c(N)c(N)c(N)c2N)cc1
• InChI: InChI=1S/C13H17N5/c1-6-2-4-7(5-3-6)8-9(14)11(16)13(18)12(17)10(8)15/h2-5H,14-18H2,1H3
• InChIKey: JMPZNNFLXAVQOQ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 130.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.31
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine?

The IUPAC name of 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine (CID 158961059) is 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine.

What is the SMILES notation for 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine?

The canonical SMILES for 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine is Cc1ccc(-c2c(N)c(N)c(N)c(N)c2N)cc1.

What is the InChIKey of 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine?

The InChIKey is JMPZNNFLXAVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-6-2-4-7(5-3-6)8-9(14)11(16)13(18)12(17)10(8)15/h2-5H,14-18H2,1H3.

What are the key properties of 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine?

6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine has a molecular weight of 243.31 g/mol, XLogP of 1.57, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine is sourced from PubChem (CID 158961059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158961059 — identifiers, structure, computed properties (public domain)

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