3-[(2-hydroxyethyl)amino]-1-phenylpropan-1-one

• ChemBase ID: 113420
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(c1ccccc1)CCNCCO
• Canonical SMILES: OCCNCCC(=O)c1ccccc1
• InChI: InChI=1S/C11H15NO2/c13-9-8-12-7-6-11(14)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
• InChIKey: WOKDIEGSCRUAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-1-phenylpropan-1-one
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-1-phenylpropan-1-one
• Synonyms: 3-(2-Hydroxy-ethylamino)-1-phenyl-propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD04423352
• PubChem SID: 162097932
• PubChem CID: 2049069

CALCULATED PROPERTIES

• Acid pKa: 15.367578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.453715
• LogD (pH = 7.4): -0.98519266
• Log P: 0.5862546
• Molar Refractivity: 55.5868 cm^3
• Polarizability: 21.732061 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.636

Product Information

• Purity: 95+%
• Salt Data: HCl