3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde

C13H18N2O — CID 2052328

IUPAC3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C13H18N2O/c1-11-9-12(10-16)3-4-13(11)15-7-5-14(2)6-8-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyLYBVBBWGSABASO-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.56
Rot. Bonds2

About 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde

3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde (PubChem CID 2052328) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde
PubChem CID2052328
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C13H18N2O/c1-11-9-12(10-16)3-4-13(11)15-7-5-14(2)6-8-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyLYBVBBWGSABASO-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde (CID 2052328) is 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde is Cc1cc(C=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde?
The InChIKey is LYBVBBWGSABASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-9-12(10-16)3-4-13(11)15-7-5-14(2)6-8-15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde?
3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde has a molecular weight of 218.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 2052328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).