[1-(3-methoxyphenyl)propan-2-yl](2H3)methylamine hydrochloride

• ChemBase ID: 172991
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(cccc(c1)CC(NC)C)OC.Cl
• Canonical SMILES: CNC(Cc1cccc(c1)OC)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(12-2)7-10-5-4-6-11(8-10)13-3;/h4-6,8-9,12H,7H2,1-3H3;1H
• InChIKey: UFGUIIUBDSVRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methoxyphenyl)propan-2-yl](^2H₃)methylamine hydrochloride
• IUPAC Traditional name: [1-(3-methoxyphenyl)propan-2-yl](^2H₃)methylamine hydrochloride
• Synonyms: 3-Methoxy-N-(methyl-d3)-α-methylbenzeneethanamine Hydrochloride; (+/-)-3-Methoxymethamphetamine-d3 Hydrochloride; 3-Methoxy Methamphetamine-d3 Hydrochloride

Database IDs

• PubChem SID: 164228901
• PubChem CID: 71750089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1466346
• LogD (pH = 7.4): -0.55874825
• Log P: 2.0791595
• Molar Refractivity: 54.943 cm^3
• Polarizability: 21.6822 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M262827

A labelled mono-methoxy positional ring isomer of Methamphetamine (M258795). A CNS stimulant. Controlled substance.

REFERENCES

• Nichols, D., et al.: J. Med. Chem., 29, 2009 (1986)
• Felgate, H., et al.: J. Anal. Toxicol., 22, 169 (1986)