2-N-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

• ChemBase ID: 232627
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: C1(=NC2(NC(=N1)N)CCCCC2)Nc1ccccc1
• Canonical SMILES: NC1=NC(=NC2(N1)CCCCC2)Nc1ccccc1
• InChI: InChI=1S/C14H19N5/c15-12-17-13(16-11-7-3-1-4-8-11)19-14(18-12)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H4,15,16,17,18,19)
• InChIKey: STHMLNPMOYGEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• IUPAC Traditional name: 2-N-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• Synonyms: N~2~-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

Database IDs

• MDL Number: MFCD00723476
• PubChem SID: 164288537
• PubChem CID: 732268

CALCULATED PROPERTIES

• Acid pKa: 19.406488
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43188867
• LogD (pH = 7.4): 0.9485034
• Log P: 2.4583726
• Molar Refractivity: 76.311 cm^3
• Polarizability: 28.462551 Å^3
• Polar Surface Area: 74.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%