N-[(4-aminophenyl)methyl]guanidine hydrochloride

• ChemBase ID: 806193
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: Cl.N(C(=N)N)Cc1ccc(cc1)N
• Canonical SMILES: NC(=N)NCc1ccc(cc1)N.Cl
• InChI: InChI=1S/C8H12N4.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5,9H2,(H4,10,11,12);1H
• InChIKey: IAFKECDPGDQOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]guanidine hydrochloride
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]guanidine hydrochloride
• Synonyms: 1-(4-AMINOBENZYL)GUANIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 774227-01-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.497698
• LogD (pH = 7.4): -2.4780617
• Log P: -0.06368245
• Molar Refractivity: 59.9464 cm^3
• Polarizability: 18.144905 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%