4-(methylamino)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 240627
• Molecular Formular: C8H13Cl2N3
• Molecular Mass: 222.11492
• Monoisotopic Mass: 221.04865279
• SMILES: C(=N)(c1ccc(NC)cc1)N.Cl.Cl
• Canonical SMILES: CNc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C8H11N3.2ClH/c1-11-7-4-2-6(3-5-7)8(9)10;;/h2-5,11H,1H3,(H3,9,10);2*1H
• InChIKey: PDXICAAXZJYWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-(methylamino)benzenecarboximidamide dihydrochloride
• Synonyms: 4-(methylamino)benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD22392182
• PubChem SID: 164296537
• PubChem CID: 71756594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0498645
• LogD (pH = 7.4): -2.048176
• Log P: 0.36649242
• Molar Refractivity: 57.9243 cm^3
• Polarizability: 17.0013 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.252

Product Information

• Purity: 95%