1-[4-(propan-2-yl)phenyl]guanidine

• ChemBase ID: 117544
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: C(=N)(Nc1ccc(cc1)C(C)C)N
• Canonical SMILES: CC(c1ccc(cc1)NC(=N)N)C
• InChI: InChI=1S/C10H15N3/c1-7(2)8-3-5-9(6-4-8)13-10(11)12/h3-7H,1-2H3,(H4,11,12,13)
• InChIKey: LPOFCJMZSWBTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]guanidine
• IUPAC Traditional name: 1-(4-isopropylphenyl)guanidine
• Synonyms: N-(4-isopropylphenyl)guanidine

Database IDs

• MDL Number: MFCD16653185
• PubChem SID: 162102657
• PubChem CID: 18323750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.22230506
• LogD (pH = 7.4): -0.15661195
• Log P: 2.1922479
• Molar Refractivity: 66.3826 cm^3
• Polarizability: 20.618036 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.486

Product Information

• Purity: 95+%