(2S)-3-methyl-2-phenylbutan-1-amine

• ChemBase ID: 171943
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: C([C@H](CN)c1ccccc1)(C)C
• Canonical SMILES: NC[C@H](c1ccccc1)C(C)C
• InChI: InChI=1S/C11H17N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3/t11-/m0/s1
• InChIKey: VDMAQVANUGNDOM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-phenylbutan-1-amine
• IUPAC Traditional name: (2S)-3-methyl-2-phenylbutan-1-amine
• Synonyms: (βS)-β-(1-Methylethyl)benzeneethanamine; (+)-2-Phenyl-3-methylbutylamine; (S)-3-Methyl-2-phenylbutylamine; (S)-PBA; (S)-β-Isopropylphenethylamine

Database IDs

• CAS Number: 106498-32-2
• PubChem SID: 164227853
• PubChem CID: 10176271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.52546436
• LogD (pH = 7.4): 0.18213142
• Log P: 2.484236
• Molar Refractivity: 52.9076 cm^3
• Polarizability: 21.057426 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I872880

An intermediate in the process for producing optically active Flurbiprofen (F598700).

REFERENCES

• Magnus, M., et al.: Nature, 38, 3491 (1997)
• Agranat, I., et al.: Nat. Rev. Drug Discovery., 1, 753 (1997)