2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid

C14H21N3O2 — CID 115546139

IUPAC2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cccc(C(=O)O)c2N)CC1(C)C
InChIInChI=1S/C14H21N3O2/c1-14(2)9-17(8-7-16(14)3)11-6-4-5-10(12(11)15)13(18)19/h4-6H,7-9,15H2,1-3H3,(H,18,19)
InChIKeyHKVWGBYNYBEGFH-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds2

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

2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid (PubChem CID 115546139) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
PubChem CID115546139
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cccc(C(=O)O)c2N)CC1(C)C
InChIInChI=1S/C14H21N3O2/c1-14(2)9-17(8-7-16(14)3)11-6-4-5-10(12(11)15)13(18)19/h4-6H,7-9,15H2,1-3H3,(H,18,19)
InChIKeyHKVWGBYNYBEGFH-UHFFFAOYSA-N
XLogP1.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.50
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

2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 115546247
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanone
CID 63610409
2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 107935740
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 115545411
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 55216576
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol
CID 63610270
2-fluoro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 79519529
2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 77000772
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 115546052
2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115546460

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid (CID 115546139) is 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid is CN1CCN(c2cccc(C(=O)O)c2N)CC1(C)C.
What is the InChIKey of 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
The InChIKey is HKVWGBYNYBEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2)9-17(8-7-16(14)3)11-6-4-5-10(12(11)15)13(18)19/h4-6H,7-9,15H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid?
2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 115546139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).