1-amino-3-(4-methylphenoxy)propan-2-ol hydrochloride

• ChemBase ID: 14630
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(ccc(cc1)C)OCC(CN)O.Cl
• Canonical SMILES: NCC(COc1ccc(cc1)C)O.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-8-2-4-10(5-3-8)13-7-9(12)6-11;/h2-5,9,12H,6-7,11H2,1H3;1H
• InChIKey: HYBUVZKQPVOIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-methylphenoxy)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-3-(4-methylphenoxy)propan-2-ol hydrochloride
• Synonyms: 1-Amino-3-p-tolyloxy-propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD00499519
• PubChem SID: 160977937
• PubChem CID: 2835838

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0657837
• LogD (pH = 7.4): -0.9911931
• Log P: 0.9016772
• Molar Refractivity: 51.4747 cm^3
• Polarizability: 20.437326 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false