(2R,3S)-1-(dimethylamino)-4-methyl-2-(naphthalen-2-yl)pentan-3-ol

• ChemBase ID: 796259
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: C([C@H]([C@H](C(C)C)O)c1ccc2c(cccc2)c1)N(C)C
• Canonical SMILES: CN(C[C@H]([C@H](C(C)C)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C18H25NO/c1-13(2)18(20)17(12-19(3)4)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13,17-18,20H,12H2,1-4H3/t17-,18-/m0/s1
• InChIKey: VDMSNMVGDUKIFN-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-1-(dimethylamino)-4-methyl-2-(naphthalen-2-yl)pentan-3-ol
• IUPAC Traditional name: (2R,3S)-1-(dimethylamino)-4-methyl-2-(naphthalen-2-yl)pentan-3-ol
• Synonyms: (2R,3S)-1-(dimethylamino)-4-methyl-2-(naphthalen-2-yl)pentan-3-ol

Database IDs

• CAS Number: 492434-74-9

CALCULATED PROPERTIES

• Acid pKa: 14.561715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36016658
• LogD (pH = 7.4): 2.024422
• Log P: 3.4667017
• Molar Refractivity: 85.5218 cm^3
• Polarizability: 34.75544 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%