N-Methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine
[CAS# 63940-51-2]

Identification

• Name: N-Methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine
• Synonyms: (R)-N-methyl-γ-(2-methylphenoxy)-benzenepropanamine; Atomoxetine; Benzenepropanamine, N-methyl-¦Ã-(2-methylphenoxy)-
• Molecular Formula: C₁₇H₂₁NO
• Molecular Weight: 255.35
• CAS Registry Number: 63940-51-2
• SMILES: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2
• InChI: 1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
• InChIKey: VHGCDTVCOLNTBX-UHFFFAOYSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Boiling point: 389.0±37.0°C at 760 mmHg (Cal.)
• Flash point: 164.1±16.0°C (Cal.)

References

• (1): Franco Lombardo, R. Scott Obach, Marina Y. Shalaeva, and Feng Gao. Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics, J. Med. Chem., 2004, 47(5), 1242-1250