1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine

C9H17IN2O — CID 155472399

IUPAC1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine
SMILESCC1(CN2CCN(I)CC2)COC1
InChIInChI=1S/C9H17IN2O/c1-9(7-13-8-9)6-11-2-4-12(10)5-3-11/h2-8H2,1H3
InChIKeyOHUBQHBWQYXTSN-UHFFFAOYSA-N
MW296.15 g/mol
LogP0.99
Rot. Bonds2

About 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine

1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine (PubChem CID 155472399) has the molecular formula C9H17IN2O and a molecular weight of 296.15 g/mol. Its IUPAC name is 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine
PubChem CID155472399
Molecular FormulaC9H17IN2O
Molecular Weight296.15 g/mol
Exact Mass296.04
IUPAC Name1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine
SMILESCC1(CN2CCN(I)CC2)COC1
InChIInChI=1S/C9H17IN2O/c1-9(7-13-8-9)6-11-2-4-12(10)5-3-11/h2-8H2,1H3
InChIKeyOHUBQHBWQYXTSN-UHFFFAOYSA-N
XLogP0.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 50.99
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-[(3-methyloxetan-3-yl)methyl]piperazine?
The IUPAC name of 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine (CID 155472399) is 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine.
What is the SMILES notation for 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine?
The canonical SMILES for 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine is CC1(CN2CCN(I)CC2)COC1.
What is the InChIKey of 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine?
The InChIKey is OHUBQHBWQYXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O/c1-9(7-13-8-9)6-11-2-4-12(10)5-3-11/h2-8H2,1H3.
What are the key properties of 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine?
1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine has a molecular weight of 296.15 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[(3-methyloxetan-3-yl)methyl]piperazine is sourced from PubChem (CID 155472399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).