4-(3,4-dimethylpiperazin-1-yl)benzaldehyde

C13H18N2O — CID 63609039

IUPAC4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
SMILESCC1CN(c2ccc(C=O)cc2)CCN1C
InChIInChI=1S/C13H18N2O/c1-11-9-15(8-7-14(11)2)13-5-3-12(10-16)4-6-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeyKGBXSJKQSMRSSR-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.64
Rot. Bonds2

About 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde

4-(3,4-dimethylpiperazin-1-yl)benzaldehyde (PubChem CID 63609039) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
PubChem CID63609039
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
SMILESCC1CN(c2ccc(C=O)cc2)CCN1C
InChIInChI=1S/C13H18N2O/c1-11-9-15(8-7-14(11)2)13-5-3-12(10-16)4-6-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeyKGBXSJKQSMRSSR-UHFFFAOYSA-N
XLogP1.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde (CID 63609039) is 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde is CC1CN(c2ccc(C=O)cc2)CCN1C.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde?
The InChIKey is KGBXSJKQSMRSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-9-15(8-7-14(11)2)13-5-3-12(10-16)4-6-13/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde?
4-(3,4-dimethylpiperazin-1-yl)benzaldehyde has a molecular weight of 218.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 63609039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).