5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde

C13H18N2O2 — CID 117340822

IUPAC5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
SMILESCOc1ccc(CN2CCNCC2)c(C=O)c1
InChIInChI=1S/C13H18N2O2/c1-17-13-3-2-11(12(8-13)10-16)9-15-6-4-14-5-7-15/h2-3,8,10,14H,4-7,9H2,1H3
InChIKeyFBXJIGIGCVRWKO-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.91
Rot. Bonds4

About 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde

5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde (PubChem CID 117340822) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
PubChem CID117340822
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
SMILESCOc1ccc(CN2CCNCC2)c(C=O)c1
InChIInChI=1S/C13H18N2O2/c1-17-13-3-2-11(12(8-13)10-16)9-15-6-4-14-5-7-15/h2-3,8,10,14H,4-7,9H2,1H3
InChIKeyFBXJIGIGCVRWKO-UHFFFAOYSA-N
XLogP0.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(2-piperazin-1-ylethyl)benzaldehyde
CID 117374187
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
4-methoxy-N,N-dimethyl-2-(piperazin-1-ylmethyl)aniline
CID 117377580
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
1-[[2-(2-fluoro-5-methoxyphenyl)phenyl]methyl]piperazine
CID 56701153
2-(aminooxymethyl)-5-methoxybenzaldehyde
CID 117278594
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117410428
1-[[2-(3-methoxyphenyl)phenyl]methyl]piperazine
CID 91111204
1-[4-(2-ethyl-4-methoxyphenyl)butyl]piperazine
CID 83941550
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde?
The IUPAC name of 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde (CID 117340822) is 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde is COc1ccc(CN2CCNCC2)c(C=O)c1.
What is the InChIKey of 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde?
The InChIKey is FBXJIGIGCVRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13-3-2-11(12(8-13)10-16)9-15-6-4-14-5-7-15/h2-3,8,10,14H,4-7,9H2,1H3.
What are the key properties of 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde?
5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde has a molecular weight of 234.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 117340822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).