3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride

C10H15Cl2N3O2 — CID 45259439

IUPAC3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.N/C(=N\CCC(=O)O)c1ccccc1N
InChIInChI=1S/C10H13N3O2.2ClH/c11-8-4-2-1-3-7(8)10(12)13-6-5-9(14)15;;/h1-4H,5-6,11H2,(H2,12,13)(H,14,15);2*1H
InChIKeyBPCIYKAYYQEQPV-UHFFFAOYSA-N
MW280.15 g/mol
LogP1.29
Rot. Bonds4

About 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride

3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride (PubChem CID 45259439) has the molecular formula C10H15Cl2N3O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride
PubChem CID45259439
Molecular FormulaC10H15Cl2N3O2
Molecular Weight280.15 g/mol
Exact Mass279.05
IUPAC Name3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.N/C(=N\CCC(=O)O)c1ccccc1N
InChIInChI=1S/C10H13N3O2.2ClH/c11-8-4-2-1-3-7(8)10(12)13-6-5-9(14)15;;/h1-4H,5-6,11H2,(H2,12,13)(H,14,15);2*1H
InChIKeyBPCIYKAYYQEQPV-UHFFFAOYSA-N
XLogP1.29
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride?
The IUPAC name of 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride (CID 45259439) is 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride is Cl.Cl.N/C(=N\CCC(=O)O)c1ccccc1N.
What is the InChIKey of 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride?
The InChIKey is BPCIYKAYYQEQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.2ClH/c11-8-4-2-1-3-7(8)10(12)13-6-5-9(14)15;;/h1-4H,5-6,11H2,(H2,12,13)(H,14,15);2*1H.
What are the key properties of 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride?
3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride has a molecular weight of 280.15 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-aminophenyl)methylidene]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 45259439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).