4-(4-methylpiperazin-1-yl)benzaldehyde

C12H16N2O — CID 736533

IUPAC4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyPFODEVGLOVUVHS-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.25
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)benzaldehyde

4-(4-methylpiperazin-1-yl)benzaldehyde (PubChem CID 736533) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)benzaldehyde
PubChem CID736533
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyPFODEVGLOVUVHS-UHFFFAOYSA-N
XLogP1.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 4-(4-methylpiperazin-1-yl)benzaldehyde (CID 736533) is 4-(4-methylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)benzaldehyde is CN1CCN(c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)benzaldehyde?
The InChIKey is PFODEVGLOVUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)benzaldehyde?
4-(4-methylpiperazin-1-yl)benzaldehyde has a molecular weight of 204.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 736533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).