3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde

C13H18N2O — CID 123616203

IUPAC3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde
SMILESCC1CNCCN1Cc1cccc(C=O)c1
InChIInChI=1S/C13H18N2O/c1-11-8-14-5-6-15(11)9-12-3-2-4-13(7-12)10-16/h2-4,7,10-11,14H,5-6,8-9H2,1H3
InChIKeyVSNRFGUDGMLIHZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.29
Rot. Bonds3

About 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde

3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde (PubChem CID 123616203) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde
PubChem CID123616203
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde
SMILESCC1CNCCN1Cc1cccc(C=O)c1
InChIInChI=1S/C13H18N2O/c1-11-8-14-5-6-15(11)9-12-3-2-4-13(7-12)10-16/h2-4,7,10-11,14H,5-6,8-9H2,1H3
InChIKeyVSNRFGUDGMLIHZ-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]benzaldehyde
CID 126758266
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294022
tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide
CID 174781520
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylpiperazine;hydrochloride
CID 119916469
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 135156370
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
4-[[(2R)-2-methylpiperazin-1-yl]methyl]benzamide
CID 82713644
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde?
The IUPAC name of 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde (CID 123616203) is 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde?
The canonical SMILES for 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde is CC1CNCCN1Cc1cccc(C=O)c1.
What is the InChIKey of 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde?
The InChIKey is VSNRFGUDGMLIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-8-14-5-6-15(11)9-12-3-2-4-13(7-12)10-16/h2-4,7,10-11,14H,5-6,8-9H2,1H3.
What are the key properties of 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde?
3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde has a molecular weight of 218.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 123616203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).