3-amino-2-[2-(methylamino)acetyl]benzoic acid

C10H12N2O3 — CID 69328397

IUPAC3-amino-2-[2-(methylamino)acetyl]benzoic acid
SMILESCNCC(=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C10H12N2O3/c1-12-5-8(13)9-6(10(14)15)3-2-4-7(9)11/h2-4,12H,5,11H2,1H3,(H,14,15)
InChIKeyGXPHPUJAXHOPOU-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.37
Rot. Bonds4

About 3-amino-2-[2-(methylamino)acetyl]benzoic acid

3-amino-2-[2-(methylamino)acetyl]benzoic acid (PubChem CID 69328397) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-amino-2-[2-(methylamino)acetyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(methylamino)acetyl]benzoic acid
PubChem CID69328397
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-amino-2-[2-(methylamino)acetyl]benzoic acid
SMILESCNCC(=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C10H12N2O3/c1-12-5-8(13)9-6(10(14)15)3-2-4-7(9)11/h2-4,12H,5,11H2,1H3,(H,14,15)
InChIKeyGXPHPUJAXHOPOU-UHFFFAOYSA-N
XLogP0.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
3-amino-2-ethylbenzoic acid
CID 18185344
1-(2-acetyl-3-aminophenyl)-2-anilinoethanone
CID 163542838
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955410
2-aminobenzoic acid;propanoic acid
CID 67067565
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
3-amino-2-carboxybenzoate
CID 58908240
1-(2-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride
CID 140991954
3-amino-2-(2-phenylbenzoyl)benzoic acid
CID 70111879
bis(2-aminobenzoic acid);nickel
CID 73156847

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(methylamino)acetyl]benzoic acid?
The IUPAC name of 3-amino-2-[2-(methylamino)acetyl]benzoic acid (CID 69328397) is 3-amino-2-[2-(methylamino)acetyl]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-(methylamino)acetyl]benzoic acid?
The canonical SMILES for 3-amino-2-[2-(methylamino)acetyl]benzoic acid is CNCC(=O)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[2-(methylamino)acetyl]benzoic acid?
The InChIKey is GXPHPUJAXHOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-12-5-8(13)9-6(10(14)15)3-2-4-7(9)11/h2-4,12H,5,11H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-[2-(methylamino)acetyl]benzoic acid?
3-amino-2-[2-(methylamino)acetyl]benzoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(methylamino)acetyl]benzoic acid is sourced from PubChem (CID 69328397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).