[2-hydroxy-3-(3-methoxyphenoxy)propyl](methyl)amine

• ChemBase ID: 13909
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(cc(ccc1)OC)OCC(CNC)O
• Canonical SMILES: CNCC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C11H17NO3/c1-12-7-9(13)8-15-11-5-3-4-10(6-11)14-2/h3-6,9,12-13H,7-8H2,1-2H3
• InChIKey: SGWDSXWFYFROPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(3-methoxyphenoxy)propyl](methyl)amine
• IUPAC Traditional name: [2-hydroxy-3-(3-methoxyphenoxy)propyl](methyl)amine
• Synonyms: 1-(3-Methoxyphenoxy)-3-(methylamino)-propan-2-ol; 1-(3-Methoxyphenoxy)-3-(methylamino)propan-2-ol

Database IDs

• CAS Number: 66766-04-9
• MDL Number: MFCD00776877
• PubChem SID: 160977216
• PubChem CID: 3107873

CALCULATED PROPERTIES

• Acid pKa: 14.088856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5087242
• LogD (pH = 7.4): -1.4082378
• Log P: 0.6631649
• Molar Refractivity: 57.6713 cm^3
• Polarizability: 23.035215 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.891

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%