2-[benzyl(methyl)amino]-2-phenyl(3,3,4,4,4-2H5)butan-1-ol

• ChemBase ID: 161642
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(CN(C(c2ccccc2)(CO)CC)C)ccccc1
• Canonical SMILES: CCC(c1ccccc1)(N(Cc1ccccc1)C)CO
• InChI: InChI=1S/C18H23NO/c1-3-18(15-20,17-12-8-5-9-13-17)19(2)14-16-10-6-4-7-11-16/h4-13,20H,3,14-15H2,1-2H3
• InChIKey: WVCKSRCCDDRZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-2-phenyl(3,3,4,4,4-^2H₅)butan-1-ol
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-2-phenyl(3,3,4,4,4-^2H₅)butan-1-ol
• Synonyms: N-Benzyl-N-methyl 1-Phenyl-1-hydroxymethyl-1-propanamine-d5; β-Ethyl-β-[methyl(phenylmethyl)amino]benzeneethanol-d5; 2-(N-Benzyl-N-methyl)amino-2-phenylbutanol-d5

Database IDs

• PubChem SID: 162255777
• PubChem CID: 71313855

CALCULATED PROPERTIES

• Acid pKa: 14.677129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53634405
• LogD (pH = 7.4): 2.0451581
• Log P: 3.8118799
• Molar Refractivity: 84.338 cm^3
• Polarizability: 33.181 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B285662

Intermediate in the preparation of labelled Trimebutine metabolites.