3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid

C10H13N3O3 — CID 60989275

IUPAC3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCNC(=O)CNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H13N3O3/c1-12-9(14)5-13-8-3-2-6(10(15)16)4-7(8)11/h2-4,13H,5,11H2,1H3,(H,12,14)(H,15,16)
InChIKeyFNOVAMVLDSHMHD-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.12
Rot. Bonds4

About 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid

3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid (PubChem CID 60989275) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
PubChem CID60989275
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCNC(=O)CNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H13N3O3/c1-12-9(14)5-13-8-3-2-6(10(15)16)4-7(8)11/h2-4,13H,5,11H2,1H3,(H,12,14)(H,15,16)
InChIKeyFNOVAMVLDSHMHD-UHFFFAOYSA-N
XLogP0.12
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 43310500
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CID 66066263
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CID 114167694
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
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3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
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CID 54887730

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid (CID 60989275) is 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid is CNC(=O)CNc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The InChIKey is FNOVAMVLDSHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-12-9(14)5-13-8-3-2-6(10(15)16)4-7(8)11/h2-4,13H,5,11H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 60989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).