2-amino-2-(4-ethylphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 243111
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(ccc(cc1)CC)C(N)CO.Cl
• Canonical SMILES: OCC(c1ccc(cc1)CC)N.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-2-8-3-5-9(6-4-8)10(11)7-12;/h3-6,10,12H,2,7,11H2,1H3;1H
• InChIKey: VZKDRACNFPLEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-ethylphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(4-ethylphenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(4-ethylphenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22578593
• PubChem SID: 164299021
• PubChem CID: 71757169

CALCULATED PROPERTIES

• Acid pKa: 15.049855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5174351
• LogD (pH = 7.4): -0.3328709
• Log P: 1.4266694
• Molar Refractivity: 50.1361 cm^3
• Polarizability: 19.77368 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%