1-(3,5-dimethylphenyl)guanidine

• ChemBase ID: 117539
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C(=N)(Nc1cc(cc(c1)C)C)N
• Canonical SMILES: NC(=N)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H13N3/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: CHAFZGUGLLKKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)guanidine
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)guanidine
• Synonyms: N-(3,5-dimethylphenyl)guanidine

Database IDs

• MDL Number: MFCD16653180
• PubChem SID: 162090035
• PubChem CID: 13952880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4406144
• LogD (pH = 7.4): -0.38463852
• Log P: 1.9740816
• Molar Refractivity: 62.2742 cm^3
• Polarizability: 18.697472 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.05

Product Information

• Purity: 95+%