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

C13H18N2O2 — CID 4769782

IUPAC4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyZJUXJQSYXBYFFO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.13
Rot. Bonds3

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

4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 4769782) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID4769782
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyZJUXJQSYXBYFFO-UHFFFAOYSA-N
XLogP1.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
4-(Acetamidomethyl)benzoic acid
CID 506064
3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
4-[[(4-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 132019621
4-((Benzylamino)methyl)benzoic acid
CID 275548
2-(4-Methylpiperazine-1-carbonyl)benzoic acid
CID 300505
4-((Methylamino)carbonyl)benzoic acid
CID 506058
4-(Morpholin-4-ium-4-ylmethyl)benzoate
CID 703507
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 4769782) is 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is ZJUXJQSYXBYFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 4769782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).