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

• ChemBase ID: 11711
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O(c1ccccc1CC=C)CC(O)CN
• Canonical SMILES: C=CCc1ccccc1OCC(CN)O
• InChI: InChI=1S/C12H17NO2/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h2-4,6-7,11,14H,1,5,8-9,13H2
• InChIKey: UMICLKXVMGFSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-amino-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol
• Synonyms: 1-(2-Allyl-phenoxy)-3-amino-propan-2-ol

Database IDs

• MDL Number: MFCD03701727
• PubChem SID: 160975018
• PubChem CID: 2941346

CALCULATED PROPERTIES

• Acid pKa: 14.095929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4806343
• LogD (pH = 7.4): -0.40604374
• Log P: 1.4868265
• Molar Refractivity: 60.7208 cm^3
• Polarizability: 23.960703 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false