1-[2-(aminomethyl)phenoxy]propan-2-ol hydrochloride

• ChemBase ID: 277743
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(c(OCC(O)C)cccc1)CN.Cl
• Canonical SMILES: NCc1ccccc1OCC(O)C.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-8(12)7-13-10-5-3-2-4-9(10)6-11;/h2-5,8,12H,6-7,11H2,1H3;1H
• InChIKey: OVPYPLINXMHTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982415
• PubChem SID: 164333653
• PubChem CID: 54594731

CALCULATED PROPERTIES

• Acid pKa: 14.834579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2272916
• LogD (pH = 7.4): -0.8892448
• Log P: 0.667816
• Molar Refractivity: 51.7057 cm^3
• Polarizability: 20.510958 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.449

Product Information

• Purity: 95%