2-[benzyl(2-hydroxyethyl)amino]-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 161565
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: c1cccc(c1)C(=O)C(N(Cc1ccccc1)CCO)C.Cl
• Canonical SMILES: OCCN(C(C(=O)c1ccccc1)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H21NO2.ClH/c1-15(18(21)17-10-6-3-7-11-17)19(12-13-20)14-16-8-4-2-5-9-16;/h2-11,15,20H,12-14H2,1H3;1H
• InChIKey: PXCKNKVLYTYPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(2-hydroxyethyl)amino]-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-[benzyl(2-hydroxyethyl)amino]-1-phenylpropan-1-one hydrochloride
• Synonyms: 2-[(2-Hydroxyethyl)(phenylmethyl)amino]-1-phenyl-1-propanone Hydrochloride; 2-[Benzyl(2-hydroxyethyl)amino]propiophenone Hydrochloride

Database IDs

• CAS Number: 94997-04-3
• PubChem SID: 162255700
• PubChem CID: 71313826

CALCULATED PROPERTIES

• Acid pKa: 15.584273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4722118
• LogD (pH = 7.4): 2.8664706
• Log P: 3.0255272
• Molar Refractivity: 85.2886 cm^3
• Polarizability: 33.189102 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B279040

Phenmetrazine intermediate.