1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine

• ChemBase ID: 273686
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c([nH]cc1c1cc2c(OCCO2)cc1)C(N)C(C)C
• Canonical SMILES: CC(C(c1[nH]cc(n1)c1ccc2c(c1)OCCO2)N)C
• InChI: InChI=1S/C15H19N3O2/c1-9(2)14(16)15-17-8-11(18-15)10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7-9,14H,5-6,16H2,1-2H3,(H,17,18)
• InChIKey: IGAYKSMCETWQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
• Synonyms: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD18785536
• PubChem SID: 164329596
• PubChem CID: 43651331

CALCULATED PROPERTIES

• Acid pKa: 12.888412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65827644
• LogD (pH = 7.4): 0.93529874
• Log P: 2.0561783
• Molar Refractivity: 76.0243 cm^3
• Polarizability: 31.295435 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%