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

C13H18N2O — CID 145019779

IUPAC4-(3,3-dimethylpiperazin-1-yl)benzaldehyde
SMILESCC1(C)CN(c2ccc(C=O)cc2)CCN1
InChIInChI=1S/C13H18N2O/c1-13(2)10-15(8-7-14-13)12-5-3-11(9-16)4-6-12/h3-6,9,14H,7-8,10H2,1-2H3
InChIKeySTVCGTHDFZXTMI-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.69
Rot. Bonds2

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

4-(3,3-dimethylpiperazin-1-yl)benzaldehyde (PubChem CID 145019779) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3,3-dimethylpiperazin-1-yl)benzaldehyde
PubChem CID145019779
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(3,3-dimethylpiperazin-1-yl)benzaldehyde
SMILESCC1(C)CN(c2ccc(C=O)cc2)CCN1
InChIInChI=1S/C13H18N2O/c1-13(2)10-15(8-7-14-13)12-5-3-11(9-16)4-6-12/h3-6,9,14H,7-8,10H2,1-2H3
InChIKeySTVCGTHDFZXTMI-UHFFFAOYSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-(3,3-dimethylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde (CID 145019779) is 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde is CC1(C)CN(c2ccc(C=O)cc2)CCN1.
What is the InChIKey of 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde?
The InChIKey is STVCGTHDFZXTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2)10-15(8-7-14-13)12-5-3-11(9-16)4-6-12/h3-6,9,14H,7-8,10H2,1-2H3.
What are the key properties of 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde?
4-(3,3-dimethylpiperazin-1-yl)benzaldehyde has a molecular weight of 218.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 145019779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).