2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde

C15H22N2O2 — CID 142892985

IUPAC2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde
SMILESO=CCc1cccc(OCCCN2CCNCC2)c1
InChIInChI=1S/C15H22N2O2/c18-11-5-14-3-1-4-15(13-14)19-12-2-8-17-9-6-16-7-10-17/h1,3-4,11,13,16H,2,5-10,12H2
InChIKeyDTKMILSKXGPZJN-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.10
Rot. Bonds7

About 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde

2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde (PubChem CID 142892985) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde
PubChem CID142892985
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde
SMILESO=CCc1cccc(OCCCN2CCNCC2)c1
InChIInChI=1S/C15H22N2O2/c18-11-5-14-3-1-4-15(13-14)19-12-2-8-17-9-6-16-7-10-17/h1,3-4,11,13,16H,2,5-10,12H2
InChIKeyDTKMILSKXGPZJN-UHFFFAOYSA-N
XLogP1.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-piperazin-1-ylethoxy)phenyl]methanamine
CID 143132043
1-(3-phenoxypropyl)piperazine
CID 2760351
1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 2944148
2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde
CID 89067340
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
1-[[3-(3-methylbutoxy)phenyl]methyl]piperazine
CID 4279742
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
1-[2-(3-ethoxyphenoxy)ethyl]piperazine;oxalic acid
CID 2944385
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[(Z)-4-(3-methoxyphenyl)but-2-enyl]piperazine
CID 117269337
4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
CID 47454012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde?
The IUPAC name of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde (CID 142892985) is 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde is O=CCc1cccc(OCCCN2CCNCC2)c1.
What is the InChIKey of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde?
The InChIKey is DTKMILSKXGPZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-11-5-14-3-1-4-15(13-14)19-12-2-8-17-9-6-16-7-10-17/h1,3-4,11,13,16H,2,5-10,12H2.
What are the key properties of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde?
2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde has a molecular weight of 262.35 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde is sourced from PubChem (CID 142892985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).