(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

• ChemBase ID: 290041
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: CC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C
• Canonical SMILES: CC[C@](c1cccc(c1)OC)([C@@H](CN(C)C)C)O
• InChI: InChI=1S/C15H25NO2/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-10,12,17H,6,11H2,1-5H3/t12-,15-/m1/s1
• InChIKey: PZNRRUTVGXCKFC-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
• IUPAC Traditional name: (2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
• Synonyms: trans-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

Database IDs

• CAS Number: 175590-76-8
• PubChem SID: 180675572
• PubChem CID: 9813697

CALCULATED PROPERTIES

• Acid pKa: 13.813008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8192792
• LogD (pH = 7.4): 0.67123985
• Log P: 2.4690187
• Molar Refractivity: 75.4704 cm^3
• Polarizability: 29.72839 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%