2-[ethyl(methyl)amino]-2-phenylacetic acid hydrochloride

• ChemBase ID: 269305
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(C(N(CC)C)c1ccccc1)O.Cl
• Canonical SMILES: CCN(C(c1ccccc1)C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-3-12(2)10(11(13)14)9-7-5-4-6-8-9;/h4-8,10H,3H2,1-2H3,(H,13,14);1H
• InChIKey: WCHCOKINLUCDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(methyl)amino]-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: [ethyl(methyl)amino](phenyl)acetic acid hydrochloride
• Synonyms: 2-[ethyl(methyl)amino]-2-phenylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD16817547
• PubChem SID: 164325215
• PubChem CID: 50988224

CALCULATED PROPERTIES

• Acid pKa: 1.733832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76831234
• LogD (pH = 7.4): -0.7699744
• Log P: -0.7683177
• Molar Refractivity: 55.1792 cm^3
• Polarizability: 21.56562 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%