methyl[(1E)-2-(methylamino)-1-(4-methylphenyl)prop-1-en-1-yl]amine hydrochloride

• ChemBase ID: 173987
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1c(ccc(c1)/C(=C(\NC)/C)/NC)C.Cl
• Canonical SMILES: CN/C(=C(/NC)\C)/c1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-9-5-7-11(8-6-9)12(14-4)10(2)13-3;/h5-8,13-14H,1-4H3;1H/b12-10+
• InChIKey: WUXQRYHIKCHQES-VHPXAQPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1E)-2-(methylamino)-1-(4-methylphenyl)prop-1-en-1-yl]amine hydrochloride
• IUPAC Traditional name: methyl[(1E)-2-(methylamino)-1-(4-methylphenyl)prop-1-en-1-yl]amine hydrochloride
• Synonyms: 4-Methyl-1',2'-methylamino-trans-2'-methylstyrene Hydrochloride

Database IDs

• CAS Number: 1217250-37-7
• PubChem SID: 164229897
• PubChem CID: 71750463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4302987
• LogD (pH = 7.4): 0.12443047
• Log P: 1.5425483
• Molar Refractivity: 63.3388 cm^3
• Polarizability: 23.438633 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M322390

A byproduct of the commerical synthesis of Mephedrone