1-(4-aminophenoxy)-2-methylpropan-2-ol

• ChemBase ID: 276875
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C(COc1ccc(N)cc1)(O)(C)C
• Canonical SMILES: CC(COc1ccc(cc1)N)(O)C
• InChI: InChI=1S/C10H15NO2/c1-10(2,12)7-13-9-5-3-8(11)4-6-9/h3-6,12H,7,11H2,1-2H3
• InChIKey: WVVILWRGONPTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenoxy)-2-methylpropan-2-ol
• IUPAC Traditional name: 1-(4-aminophenoxy)-2-methylpropan-2-ol
• Synonyms: 1-(4-aminophenoxy)-2-methylpropan-2-ol

Database IDs

• MDL Number: MFCD12823212
• PubChem SID: 164332785
• PubChem CID: 54594398

CALCULATED PROPERTIES

• Acid pKa: 14.59326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8538835
• LogD (pH = 7.4): 0.99162227
• Log P: 0.9936983
• Molar Refractivity: 52.5709 cm^3
• Polarizability: 20.127502 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%