4-[(1-methylpiperazin-2-yl)methyl]benzoic acid

C13H18N2O2 — CID 18440347

IUPAC4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
SMILESCN1CCNCC1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyPLFYUHBMIRJLME-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.83
Rot. Bonds3

About 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid

4-[(1-methylpiperazin-2-yl)methyl]benzoic acid (PubChem CID 18440347) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
PubChem CID18440347
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
SMILESCN1CCNCC1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyPLFYUHBMIRJLME-UHFFFAOYSA-N
XLogP0.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid (CID 18440347) is 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid is CN1CCNCC1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
The InChIKey is PLFYUHBMIRJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
4-[(1-methylpiperazin-2-yl)methyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 18440347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).