2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid

C10H13N3O3 — CID 104500261

IUPAC2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
SMILESNC(=O)CCNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C10H13N3O3/c11-8-5-6(13-4-3-9(12)14)1-2-7(8)10(15)16/h1-2,5,13H,3-4,11H2,(H2,12,14)(H,15,16)
InChIKeyBZCHRTBTSLHECG-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.25
Rot. Bonds5

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

2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid (PubChem CID 104500261) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
PubChem CID104500261
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
SMILESNC(=O)CCNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C10H13N3O3/c11-8-5-6(13-4-3-9(12)14)1-2-7(8)10(15)16/h1-2,5,13H,3-4,11H2,(H2,12,14)(H,15,16)
InChIKeyBZCHRTBTSLHECG-UHFFFAOYSA-N
XLogP0.25
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.25
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

2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
CID 104500891
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034
2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
3-(3,4-dimethylanilino)propanamide
CID 43131963
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid
CID 104500511
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
CID 104500786
2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
CID 104500898
2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 104500472

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid (CID 104500261) is 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid is NC(=O)CCNc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid?
The InChIKey is BZCHRTBTSLHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-8-5-6(13-4-3-9(12)14)1-2-7(8)10(15)16/h1-2,5,13H,3-4,11H2,(H2,12,14)(H,15,16).
What are the key properties of 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid?
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 104500261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).