[2-hydroxy-3-(4-methoxyphenoxy)propyl](methyl)amine

• ChemBase ID: 30708
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: O(c1ccc(cc1)OC)CC(O)CNC
• Canonical SMILES: CNCC(COc1ccc(cc1)OC)O
• InChI: InChI=1S/C11H17NO3/c1-12-7-9(13)8-15-11-5-3-10(14-2)4-6-11/h3-6,9,12-13H,7-8H2,1-2H3
• InChIKey: JYZQTOABTDTHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(4-methoxyphenoxy)propyl](methyl)amine
• IUPAC Traditional name: [2-hydroxy-3-(4-methoxyphenoxy)propyl](methyl)amine
• Synonyms: 1-(4-methoxyphenoxy)-3-(methylamino)propan-2-ol; 1-(4-Methoxy-phenoxy)-3-methylamino-propan-2-ol

Database IDs

• MDL Number: MFCD05668681
• PubChem SID: 160994015
• PubChem CID: 3159303

CALCULATED PROPERTIES

• Acid pKa: 14.088859
• 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: 23.03429 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds