3-[4-(piperazin-1-ylmethyl)phenyl]propanal

C14H20N2O — CID 117336777

IUPAC3-[4-(piperazin-1-ylmethyl)phenyl]propanal
SMILESO=CCCc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C14H20N2O/c17-11-1-2-13-3-5-14(6-4-13)12-16-9-7-15-8-10-16/h3-6,11,15H,1-2,7-10,12H2
InChIKeyXHVIIKXQHVXXSC-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.22
Rot. Bonds5

About 3-[4-(piperazin-1-ylmethyl)phenyl]propanal

3-[4-(piperazin-1-ylmethyl)phenyl]propanal (PubChem CID 117336777) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[4-(piperazin-1-ylmethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(piperazin-1-ylmethyl)phenyl]propanal
PubChem CID117336777
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[4-(piperazin-1-ylmethyl)phenyl]propanal
SMILESO=CCCc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C14H20N2O/c17-11-1-2-13-3-5-14(6-4-13)12-16-9-7-15-8-10-16/h3-6,11,15H,1-2,7-10,12H2
InChIKeyXHVIIKXQHVXXSC-UHFFFAOYSA-N
XLogP1.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(piperazin-1-ylmethyl)phenyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(piperazin-1-ylmethyl)phenyl]propanal?
The IUPAC name of 3-[4-(piperazin-1-ylmethyl)phenyl]propanal (CID 117336777) is 3-[4-(piperazin-1-ylmethyl)phenyl]propanal.
What is the SMILES notation for 3-[4-(piperazin-1-ylmethyl)phenyl]propanal?
The canonical SMILES for 3-[4-(piperazin-1-ylmethyl)phenyl]propanal is O=CCCc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 3-[4-(piperazin-1-ylmethyl)phenyl]propanal?
The InChIKey is XHVIIKXQHVXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c17-11-1-2-13-3-5-14(6-4-13)12-16-9-7-15-8-10-16/h3-6,11,15H,1-2,7-10,12H2.
What are the key properties of 3-[4-(piperazin-1-ylmethyl)phenyl]propanal?
3-[4-(piperazin-1-ylmethyl)phenyl]propanal has a molecular weight of 232.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(piperazin-1-ylmethyl)phenyl]propanal is sourced from PubChem (CID 117336777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).