4-{2-[benzyl(methyl)amino](2H6)propyl}phenol

• ChemBase ID: 170145
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1c(ccc(c1)CC(N(Cc1ccccc1)C)C)O
• Canonical SMILES: CN(C(Cc1ccc(cc1)O)C)Cc1ccccc1
• InChI: InChI=1S/C17H21NO/c1-14(12-15-8-10-17(19)11-9-15)18(2)13-16-6-4-3-5-7-16/h3-11,14,19H,12-13H2,1-2H3
• InChIKey: CXDPIOJNCGKSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[benzyl(methyl)amino](^2H₆)propyl}phenol
• IUPAC Traditional name: 4-{2-[benzyl(methyl)amino](^2H₆)propyl}phenol
• Synonyms: 1-(p-Hydroxyphenyl)-2-(N-methyl-N-benzylamino)propane-d6; p-HBMA-d6; 4-[2-[Methyl(phenylmethyl)amino]propyl]phenol-d6; p-Hydroxy Benzphetamine-d6

Database IDs

• PubChem SID: 164226055
• PubChem CID: 71748829

CALCULATED PROPERTIES

• Acid pKa: 10.421518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6054904
• LogD (pH = 7.4): 1.6848639
• Log P: 3.615556
• Molar Refractivity: 80.368 cm^3
• Polarizability: 31.322361 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H808502

A labelled metabolite of Benzphetamine.

REFERENCES

• Saito, T., et al.: J. Biol. Chem., 256, 984 (1981)
• Grimm, S., et al.: Drug Metab. Dispos., 23, 577 (1981)
• Kent, U., et al.: Biochemistry, 36, 11707 (1981)