1-amino-3-[2-(propan-2-yl)phenoxy]propan-2-ol

• ChemBase ID: 31300
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(OCC(O)CN)cccc1)C(C)C
• Canonical SMILES: NCC(COc1ccccc1C(C)C)O
• InChI: InChI=1S/C12H19NO2/c1-9(2)11-5-3-4-6-12(11)15-8-10(14)7-13/h3-6,9-10,14H,7-8,13H2,1-2H3
• InChIKey: HIGYZZYUTJWRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[2-(propan-2-yl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2-isopropylphenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(2-isopropyl-phenoxy)-propan-2-ol; 1-Amino-3-(2-isopropylphenoxy)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD07801193; MFCD04426766
• PubChem SID: 160994607
• PubChem CID: 2770891

CALCULATED PROPERTIES

• Acid pKa: 14.095929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3341959
• LogD (pH = 7.4): -0.25960532
• Log P: 1.6332649
• Molar Refractivity: 60.6243 cm^3
• Polarizability: 24.123482 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.514

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl