1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine

C9H18IN3 — CID 137353181

IUPAC1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine
SMILESICN1CCN(C2CCNC2)CC1
InChIInChI=1S/C9H18IN3/c10-8-12-3-5-13(6-4-12)9-1-2-11-7-9/h9,11H,1-8H2
InChIKeyXDRWCHSLKRCJDM-UHFFFAOYSA-N
MW295.17 g/mol
LogP0.36
Rot. Bonds2

About 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine

1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine (PubChem CID 137353181) has the molecular formula C9H18IN3 and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine.

Molecular Properties

Compound Name1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine
PubChem CID137353181
Molecular FormulaC9H18IN3
Molecular Weight295.17 g/mol
Exact Mass295.05
IUPAC Name1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine
SMILESICN1CCN(C2CCNC2)CC1
InChIInChI=1S/C9H18IN3/c10-8-12-3-5-13(6-4-12)9-1-2-11-7-9/h9,11H,1-8H2
InChIKeyXDRWCHSLKRCJDM-UHFFFAOYSA-N
XLogP0.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine?
The IUPAC name of 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine (CID 137353181) is 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine.
What is the SMILES notation for 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine?
The canonical SMILES for 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine is ICN1CCN(C2CCNC2)CC1.
What is the InChIKey of 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine?
The InChIKey is XDRWCHSLKRCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18IN3/c10-8-12-3-5-13(6-4-12)9-1-2-11-7-9/h9,11H,1-8H2.
What are the key properties of 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine?
1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine has a molecular weight of 295.17 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine is sourced from PubChem (CID 137353181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).