4-(1-piperazin-1-ylethyl)benzaldehyde

C13H18N2O — CID 105473045

IUPAC4-(1-piperazin-1-ylethyl)benzaldehyde
SMILESCC(c1ccc(C=O)cc1)N1CCNCC1
InChIInChI=1S/C13H18N2O/c1-11(15-8-6-14-7-9-15)13-4-2-12(10-16)3-5-13/h2-5,10-11,14H,6-9H2,1H3
InChIKeyJENSJTGGLCKBNB-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.47
Rot. Bonds3

About 4-(1-piperazin-1-ylethyl)benzaldehyde

4-(1-piperazin-1-ylethyl)benzaldehyde (PubChem CID 105473045) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(1-piperazin-1-ylethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-piperazin-1-ylethyl)benzaldehyde
PubChem CID105473045
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(1-piperazin-1-ylethyl)benzaldehyde
SMILESCC(c1ccc(C=O)cc1)N1CCNCC1
InChIInChI=1S/C13H18N2O/c1-11(15-8-6-14-7-9-15)13-4-2-12(10-16)3-5-13/h2-5,10-11,14H,6-9H2,1H3
InChIKeyJENSJTGGLCKBNB-UHFFFAOYSA-N
XLogP1.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
CID 88545957
4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde
CID 105497801
1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 93464376
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
1-[(1S)-1-pyridin-4-ylethyl]piperazine;dihydrochloride
CID 171274136
2-[4-(1-piperazin-1-ylethyl)phenyl]propan-2-ol
CID 117109305
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
4-[1-(1,4-diazepan-1-yl)ethyl]phenol
CID 61057495

Frequently Asked Questions

What is the IUPAC name of 4-(1-piperazin-1-ylethyl)benzaldehyde?
The IUPAC name of 4-(1-piperazin-1-ylethyl)benzaldehyde (CID 105473045) is 4-(1-piperazin-1-ylethyl)benzaldehyde.
What is the SMILES notation for 4-(1-piperazin-1-ylethyl)benzaldehyde?
The canonical SMILES for 4-(1-piperazin-1-ylethyl)benzaldehyde is CC(c1ccc(C=O)cc1)N1CCNCC1.
What is the InChIKey of 4-(1-piperazin-1-ylethyl)benzaldehyde?
The InChIKey is JENSJTGGLCKBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(15-8-6-14-7-9-15)13-4-2-12(10-16)3-5-13/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of 4-(1-piperazin-1-ylethyl)benzaldehyde?
4-(1-piperazin-1-ylethyl)benzaldehyde has a molecular weight of 218.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-piperazin-1-ylethyl)benzaldehyde is sourced from PubChem (CID 105473045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).