1-tert-butyl-4-(4-iodophenyl)piperazine

C₁₄H₂₁IN₂ — CID 154329607

About 1-tert-butyl-4-(4-iodophenyl)piperazine

1-tert-butyl-4-(4-iodophenyl)piperazine (PubChem CID 154329607) has the molecular formula C₁₄H₂₁IN₂ and a molecular weight of 344.24 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-iodophenyl)piperazine.

Molecular Properties

• Compound Name: 1-tert-butyl-4-(4-iodophenyl)piperazine
• PubChem CID: 154329607
• Molecular Formula: C₁₄H₂₁IN₂
• Molecular Weight: 344.24 g/mol
• Exact Mass: 344.07
• IUPAC Name: 1-tert-butyl-4-(4-iodophenyl)piperazine
• SMILES: CC(C)(C)N1CCN(c2ccc(I)cc2)CC1
• InChI: InChI=1S/C14H21IN2/c1-14(2,3)17-10-8-16(9-11-17)13-6-4-12(15)5-7-13/h4-7H,8-11H2,1-3H3
• InChIKey: MJAYDDFHXHMLIB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.24
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-iodophenyl)piperazine?

The IUPAC name of 1-tert-butyl-4-(4-iodophenyl)piperazine (CID 154329607) is 1-tert-butyl-4-(4-iodophenyl)piperazine.

What is the SMILES notation for 1-tert-butyl-4-(4-iodophenyl)piperazine?

The canonical SMILES for 1-tert-butyl-4-(4-iodophenyl)piperazine is CC(C)(C)N1CCN(c2ccc(I)cc2)CC1.

What is the InChIKey of 1-tert-butyl-4-(4-iodophenyl)piperazine?

The InChIKey is MJAYDDFHXHMLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2/c1-14(2,3)17-10-8-16(9-11-17)13-6-4-12(15)5-7-13/h4-7H,8-11H2,1-3H3.

What are the key properties of 1-tert-butyl-4-(4-iodophenyl)piperazine?

1-tert-butyl-4-(4-iodophenyl)piperazine has a molecular weight of 344.24 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-(4-iodophenyl)piperazine is sourced from PubChem (CID 154329607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154329607 — identifiers, structure, computed properties (public domain)

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