1-(4-ethylphenyl)guanidine

• ChemBase ID: 117542
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C(=N)(Nc1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C9H13N3/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)
• InChIKey: UOSZGPBYQCNGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)guanidine
• IUPAC Traditional name: 1-(4-ethylphenyl)guanidine
• Synonyms: N-(4-ethylphenyl)guanidine

Database IDs

• CAS Number: 111299-89-9
• MDL Number: MFCD16653183
• PubChem SID: 162090811
• PubChem CID: 3631189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5094929
• LogD (pH = 7.4): -0.4552915
• Log P: 1.9052289
• Molar Refractivity: 61.834 cm^3
• Polarizability: 18.77437 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.116

Product Information

• Purity: 95+%