{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(methyl)amine

• ChemBase ID: 13435
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: OC(COc1c(cccc1)CC=C)CNC
• Canonical SMILES: CNCC(COc1ccccc1CC=C)O
• InChI: InChI=1S/C13H19NO2/c1-3-6-11-7-4-5-8-13(11)16-10-12(15)9-14-2/h3-5,7-8,12,14-15H,1,6,9-10H2,2H3
• InChIKey: DTFPUFZXVSZQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(methyl)amine
• IUPAC Traditional name: {2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(methyl)amine
• Synonyms: 1-(2-Allyl-phenoxy)-3-methylamino-propan-2-ol

Database IDs

• CAS Number: 78510-05-1
• MDL Number: MFCD03724811
• PubChem SID: 160976742
• PubChem CID: 650108

CALCULATED PROPERTIES

• Acid pKa: 14.088839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2524822
• LogD (pH = 7.4): -0.15199575
• Log P: 1.9194069
• Molar Refractivity: 65.4954 cm^3
• Polarizability: 25.805334 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false