3-amino-2-(2-aminoethylamino)benzoic acid

C9H13N3O2 — CID 2771662

IUPAC3-amino-2-(2-aminoethylamino)benzoic acid
SMILESNCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14)
InChIKeySWSKNWWEQFLJIL-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.34
Rot. Bonds4

About 3-amino-2-(2-aminoethylamino)benzoic acid

3-amino-2-(2-aminoethylamino)benzoic acid (PubChem CID 2771662) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-amino-2-(2-aminoethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-aminoethylamino)benzoic acid
PubChem CID2771662
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-amino-2-(2-aminoethylamino)benzoic acid
SMILESNCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14)
InChIKeySWSKNWWEQFLJIL-UHFFFAOYSA-N
XLogP0.34
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-2-(2-aminoethylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
CID 112578505
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 112579297
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
CID 112579285

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-aminoethylamino)benzoic acid?
The IUPAC name of 3-amino-2-(2-aminoethylamino)benzoic acid (CID 2771662) is 3-amino-2-(2-aminoethylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(2-aminoethylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(2-aminoethylamino)benzoic acid is NCCNc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(2-aminoethylamino)benzoic acid?
The InChIKey is SWSKNWWEQFLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14).
What are the key properties of 3-amino-2-(2-aminoethylamino)benzoic acid?
3-amino-2-(2-aminoethylamino)benzoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-aminoethylamino)benzoic acid is sourced from PubChem (CID 2771662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).