2-[2-(aminomethyl)phenoxy]ethan-1-ol

• ChemBase ID: 278467
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(OCCO)cccc1)CN
• Canonical SMILES: OCCOc1ccccc1CN
• InChI: InChI=1S/C9H13NO2/c10-7-8-3-1-2-4-9(8)12-6-5-11/h1-4,11H,5-7,10H2
• InChIKey: LEFZVRBJXDFHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(aminomethyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(aminomethyl)phenoxy]ethanol
• Synonyms: 2-[2-(aminomethyl)phenoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD11147832
• PubChem SID: 164334377
• PubChem CID: 21465396

CALCULATED PROPERTIES

• Acid pKa: 15.102153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6439025
• LogD (pH = 7.4): -1.3059441
• Log P: 0.25124097
• Molar Refractivity: 47.2869 cm^3
• Polarizability: 18.668543 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%