1-(3-methylphenyl)guanidine

• ChemBase ID: 117401
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: C(=N)(Nc1cc(ccc1)C)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)C
• InChI: InChI=1S/C8H11N3/c1-6-3-2-4-7(5-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
• InChIKey: YDJVDZNVDRVRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)guanidine
• IUPAC Traditional name: 1-(3-methylphenyl)guanidine
• Synonyms: N-(3-methylphenyl)guanidine

Database IDs

• MDL Number: MFCD10000731
• PubChem SID: 162102256
• PubChem CID: 228022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9541973
• LogD (pH = 7.4): -0.9094739
• Log P: 1.4606602
• Molar Refractivity: 57.233 cm^3
• Polarizability: 16.931978 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.678

Product Information

• Purity: 95+%