1-[(4-methoxyphenyl)methyl]guanidine

• ChemBase ID: 122495
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=N)(NCc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CNC(=N)N
• InChI: InChI=1S/C9H13N3O/c1-13-8-4-2-7(3-5-8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)
• InChIKey: GSNNHGKCGLQEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]guanidine
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]guanidine
• Synonyms: 1-(4-methoxybenzyl)guanidine

Database IDs

• PubChem SID: 162216848
• PubChem CID: 2835943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.80786
• LogD (pH = 7.4): -1.8057836
• Log P: 0.60757226
• Molar Refractivity: 61.7092 cm^3
• Polarizability: 19.522715 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true