4-(aminomethyl)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 234899
• Molecular Formular: C8H13Cl2N3
• Molecular Mass: 222.11492
• Monoisotopic Mass: 221.04865279
• SMILES: C(=N)(c1ccc(cc1)CN)N.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C8H11N3.2ClH/c9-5-6-1-3-7(4-2-6)8(10)11;;/h1-4H,5,9H2,(H3,10,11);2*1H
• InChIKey: VZQHJODNUJKHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02183581
• PubChem SID: 164290809
• PubChem CID: 2756473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.373264
• LogD (pH = 7.4): -4.3493333
• Log P: 0.019482726
• Molar Refractivity: 56.2039 cm^3
• Polarizability: 17.392109 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.403

Product Information

• Purity: 95%