1-amino-3-(2,6-dimethylphenoxy)propan-2-ol

• ChemBase ID: 263690
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(OCC(O)CN)c(cccc1C)C
• Canonical SMILES: NCC(COc1c(C)cccc1C)O
• InChI: InChI=1S/C11H17NO2/c1-8-4-3-5-9(2)11(8)14-7-10(13)6-12/h3-5,10,13H,6-7,12H2,1-2H3
• InChIKey: FPMZNNDIIMFKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol
• Synonyms: 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD04426762
• PubChem SID: 164319600
• PubChem CID: 644631

CALCULATED PROPERTIES

• Acid pKa: 14.095911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5523622
• LogD (pH = 7.4): -0.47777164
• Log P: 1.4150985
• Molar Refractivity: 56.5159 cm^3
• Polarizability: 22.20473 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%