(2H3)methyl(3-phenylpropyl)amine

• ChemBase ID: 174117
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1cccc(c1)CCCNC
• Canonical SMILES: CNCCCc1ccccc1
• InChI: InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
• InChIKey: MLHBZVFOTDJTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(3-phenylpropyl)amine
• IUPAC Traditional name: (^2H₃)methyl(3-phenylpropyl)amine
• Synonyms: N-(Methyl-d3)benzenepropanamine; (Methyl-d3)(3-phenylpropyl)amine; N-(3-Phenylpropyl)methylamine-d3; N-(Methyl-d3)-N-(3-phenylpropyl)amine; N-(Methyl-d3)-3-phenylpropylamine

Database IDs

• CAS Number: 55469-88-0
• PubChem SID: 164230027
• PubChem CID: 57369754

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.96465075
• LogD (pH = 7.4): -0.45538872
• Log P: 2.2648246
• Molar Refractivity: 48.662 cm^3
• Polarizability: 19.212511 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325692

Labelled Fluoxetine (F597100) impurity.

REFERENCES

• Kraiczek, S., et al.: Pharmazie, 54, 471 (1999)
• Krzek, J., et al.: J. Pharm .Biomed. Anal., 21, 451 (1999)