(2H3)methyl(2-phenylpropyl)amine hydrochloride

• ChemBase ID: 176638
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: C(C(c1ccccc1)C)NC.Cl
• Canonical SMILES: CNCC(c1ccccc1)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-9(8-11-2)10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H
• InChIKey: OQHDRLTXPGYYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(2-phenylpropyl)amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl(2-phenylpropyl)amine hydrochloride
• Synonyms: N,β-Dimethylbenzeneethanamine-d3 Hydrochloride; N,β-Dimethylphenethylamine-d3 Hydrochloride; 1-(Methyl-d3)amino-2-methyl-2-phenylethane Hydrochloride; 1-(Methyl-d3)amino-2-phenylpropane Hydrochloride; Phenpromethamine-d3 Hydrochloride; Vonedrine-d3 Hydrochloride; dl-N,β-Dimethylphenethylamine-d3 Hydrochloride; Phenylpropylmethylamine-d3 Hydrochloride

Database IDs

• PubChem SID: 164232548
• PubChem CID: 71751638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0435151
• LogD (pH = 7.4): -0.51739234
• Log P: 2.1852286
• Molar Refractivity: 48.5326 cm^3
• Polarizability: 19.210827 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 146-148°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P336227

A labelled phenethylamine derivative as sympathomimetics. Adrenergic.

REFERENCES

• Lee, P., et al.: Mol. Pharmacol., 4, 498 (2007)
• Coan, K., et al.: J. Med. Chem., 52, 2067 (2007)