methyl(2-phenylpropyl)amine hydrochloride

• ChemBase ID: 13925
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(C(CNC)C)ccccc1.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: methyl(2-phenylpropyl)amine hydrochloride
• IUPAC Traditional name: phenpromethamine hydrochloride; methyl(2-phenylpropyl)amine hydrochloride
• Synonyms: N,β-Dimethylbenzeneethanamine Hydrochloride; N,β-Dimethylphenethylamine Hydrochloride; 1-Methylamino-2-methyl-2-phenylethane Hydrochloride; 1-Methylamino-2-phenylpropane Hydrochloride; Phenpromethamine Hydrochloride; Vonedrine Hydrochloride; dl-N,β-Dimethylphenethylamine Hydrochloride; Phenylpropylmethylamine Hydrochloride; Methyl-(2-phenyl-propyl)-amine hydrochloride

Database IDs

• CAS Number: 5969-39-1
• MDL Number: MFCD01708260
• PubChem SID: 160977232
• PubChem CID: 22275

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: 19.210823 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: 138-140°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - P336225

A 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)