3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde

C14H20N2O — CID 126758266

IUPAC3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cccc(C=O)c1
InChIInChI=1S/C14H20N2O/c1-11-7-15-8-12(2)16(11)9-13-4-3-5-14(6-13)10-17/h3-6,10-12,15H,7-9H2,1-2H3/t11-,12+
InChIKeyFXLWAMNYKWUAEQ-TXEJJXNPSA-N
MW232.33 g/mol
LogP1.68
Rot. Bonds3

About 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde

3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde (PubChem CID 126758266) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde
PubChem CID126758266
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cccc(C=O)c1
InChIInChI=1S/C14H20N2O/c1-11-7-15-8-12(2)16(11)9-13-4-3-5-14(6-13)10-17/h3-6,10-12,15H,7-9H2,1-2H3/t11-,12+
InChIKeyFXLWAMNYKWUAEQ-TXEJJXNPSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.68
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-[(2-methylpiperazin-1-yl)methyl]benzaldehyde
CID 123616203
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294022
4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline
CID 142647941
1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
CID 146164632
3-(2-oxoethyl)benzaldehyde
CID 54321672
[4-[(2,6-dimethylpiperazin-1-yl)methyl]phenyl]-trimethylsilane
CID 103438168
3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde
CID 159165521
(2R,6S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine
CID 150641792
4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 63911420
3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
CID 84796363
3-(methylaminomethyl)benzaldehyde
CID 20724862
1-[(5-bromothiophen-3-yl)methyl]-2,6-dimethylpiperazine
CID 63910635

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde (CID 126758266) is 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde is C[C@@H]1CNC[C@H](C)N1Cc1cccc(C=O)c1.
What is the InChIKey of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde?
The InChIKey is FXLWAMNYKWUAEQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-7-15-8-12(2)16(11)9-13-4-3-5-14(6-13)10-17/h3-6,10-12,15H,7-9H2,1-2H3/t11-,12+.
What are the key properties of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde?
3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde has a molecular weight of 232.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 126758266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).