1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde

C13H18N2O2 — CID 174668949

IUPAC1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
SMILESO=CC1CNCC(CO)N1Cc1ccccc1
InChIInChI=1S/C13H18N2O2/c16-9-12-6-14-7-13(10-17)15(12)8-11-4-2-1-3-5-11/h1-5,9,12-14,17H,6-8,10H2
InChIKeyRXRZMAADFZHQOE-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.02
Rot. Bonds4

About 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde

1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde (PubChem CID 174668949) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
PubChem CID174668949
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
SMILESO=CC1CNCC(CO)N1Cc1ccccc1
InChIInChI=1S/C13H18N2O2/c16-9-12-6-14-7-13(10-17)15(12)8-11-4-2-1-3-5-11/h1-5,9,12-14,17H,6-8,10H2
InChIKeyRXRZMAADFZHQOE-UHFFFAOYSA-N
XLogP0.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668948
[(2S,6R)-1-benzyl-6-(hydroxymethyl)piperazin-2-yl]methanol
CID 163511125
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
3-[(4-chlorophenyl)methyl]imidazolidine-4-carbaldehyde
CID 151431548
(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol
CID 163246293
2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174569973
5-(hydroxymethyl)-4-(2-phenylethyl)morpholine-3-carbaldehyde;methanamine
CID 175293033
(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
CID 135348226
(1,4-dibenzyl-6-methylpiperazin-2-yl)methanol
CID 135137500

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde?
The IUPAC name of 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde (CID 174668949) is 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde?
The canonical SMILES for 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde is O=CC1CNCC(CO)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde?
The InChIKey is RXRZMAADFZHQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-9-12-6-14-7-13(10-17)15(12)8-11-4-2-1-3-5-11/h1-5,9,12-14,17H,6-8,10H2.
What are the key properties of 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde?
1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde has a molecular weight of 234.30 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174668949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).