1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine

C13H27IN2O — CID 146274310

IUPAC1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine
SMILESCOC(C)(C)CC(C)(C)CN1CCN(I)CC1
InChIInChI=1S/C13H27IN2O/c1-12(2,10-13(3,4)17-5)11-15-6-8-16(14)9-7-15/h6-11H2,1-5H3
InChIKeyPGAQCYDCGBPUOS-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.80
Rot. Bonds5

About 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine

1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine (PubChem CID 146274310) has the molecular formula C13H27IN2O and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine.

Molecular Properties

Compound Name1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine
PubChem CID146274310
Molecular FormulaC13H27IN2O
Molecular Weight354.28 g/mol
Exact Mass354.12
IUPAC Name1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine
SMILESCOC(C)(C)CC(C)(C)CN1CCN(I)CC1
InChIInChI=1S/C13H27IN2O/c1-12(2,10-13(3,4)17-5)11-15-6-8-16(14)9-7-15/h6-11H2,1-5H3
InChIKeyPGAQCYDCGBPUOS-UHFFFAOYSA-N
XLogP2.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine?
The IUPAC name of 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine (CID 146274310) is 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine.
What is the SMILES notation for 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine?
The canonical SMILES for 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine is COC(C)(C)CC(C)(C)CN1CCN(I)CC1.
What is the InChIKey of 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine?
The InChIKey is PGAQCYDCGBPUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27IN2O/c1-12(2,10-13(3,4)17-5)11-15-6-8-16(14)9-7-15/h6-11H2,1-5H3.
What are the key properties of 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine?
1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine has a molecular weight of 354.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(4-methoxy-2,2,4-trimethylpentyl)piperazine is sourced from PubChem (CID 146274310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).