N''-[(3-aminophenyl)methyl]guanidine

• ChemBase ID: 804285
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: NC(=NCc1cc(ccc1)N)N
• Canonical SMILES: Nc1cccc(c1)CN=C(N)N
• InChI: InChI=1S/C8H12N4/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5,9H2,(H4,10,11,12)
• InChIKey: GQFFYRWZFVVVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N''-[(3-aminophenyl)methyl]guanidine
• IUPAC Traditional name: N''-[(3-aminophenyl)methyl]guanidine
• Synonyms: (3-AMINOBENZYL)GUANIDINE

Database IDs

• CAS Number: 93338-62-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.546185
• LogD (pH = 7.4): -2.5295143
• Log P: -0.11761579
• Molar Refractivity: 49.6536 cm^3
• Polarizability: 18.143864 Å^3
• Polar Surface Area: 90.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%