3-amino-2-(4-methylpiperazin-1-yl)benzoic acid

C12H17N3O2 — CID 84698678

IUPAC3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C12H17N3O2/c1-14-5-7-15(8-6-14)11-9(12(16)17)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3,(H,16,17)
InChIKeyNORABLMCXFAPBF-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.72
Rot. Bonds2

About 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid

3-amino-2-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 84698678) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID84698678
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C12H17N3O2/c1-14-5-7-15(8-6-14)11-9(12(16)17)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3,(H,16,17)
InChIKeyNORABLMCXFAPBF-UHFFFAOYSA-N
XLogP0.72
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115934949
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
3-amino-2-(4-methylazepan-1-yl)benzoic acid
CID 112578959
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
CID 112577649
3-amino-2-(azetidin-1-yl)benzamide
CID 130548096
3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
CID 115935111
3-amino-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 83013438
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
3-amino-2-(1-oxo-1,4-thiazinan-4-yl)benzamide
CID 112578510
3-amino-N-hydroxy-2-piperazin-1-ylbenzamide
CID 86195266

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid (CID 84698678) is 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2c(N)cccc2C(=O)O)CC1.
What is the InChIKey of 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is NORABLMCXFAPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-5-7-15(8-6-14)11-9(12(16)17)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid?
3-amino-2-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 235.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 84698678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).