(1R)-1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)ethan-1-amine

• ChemBase ID: 163404
• Molecular Formular: C15H33NOSi
• Molecular Mass: 271.51412
• Monoisotopic Mass: 271.23314121
• SMILES: C(C1CCC(CC1)[C@H](N)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: C[C@H](C1CCC(CC1)CO[Si](C(C)(C)C)(C)C)N
• InChI: InChI=1S/C15H33NOSi/c1-12(16)14-9-7-13(8-10-14)11-17-18(5,6)15(2,3)4/h12-14H,7-11,16H2,1-6H3/t12-,13?,14?/m1/s1
• InChIKey: RJMNCCXUDNEXKJ-IYXRBSQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)ethan-1-amine
• IUPAC Traditional name: (1R)-1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)ethanamine
• Synonyms: (αR)-4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-α-methyl-cyclohexanemethanamine; (R)-1-[4-(tert-Butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine

Database IDs

• CAS Number: 672314-51-1
• PubChem SID: 162257539
• PubChem CID: 69732806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08624693
• LogD (pH = 7.4): 0.6112481
• Log P: 3.5183
• Molar Refractivity: 76.331 cm^3
• Polarizability: 32.792213 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-Whtie Solid

DETAILS

Toronto Research Chemicals - B691685

Intermediate in the production of Rho kinase inhibitors and neurite outgrowth promoters.

REFERENCES

• Gingras, K., et al.: Bioorg. Med. Chem. Lett., 14, 4931 (2004)