3-[(3R,4R)-4-[(dimethylamino)methyl]hexan-3-yl]phenol hydrochloride

• ChemBase ID: 313028
• Molecular Formular: C15H26ClNO
• Molecular Mass: 271.82604
• Monoisotopic Mass: 271.17029214
• SMILES: c1(cccc(c1)[C@@H]([C@H](CN(C)C)CC)CC)O.Cl
• Canonical SMILES: CC[C@@H](c1cccc(c1)O)[C@H](CN(C)C)CC.Cl
• InChI: InChI=1S/C15H25NO.ClH/c1-5-12(11-16(3)4)15(6-2)13-8-7-9-14(17)10-13;/h7-10,12,15,17H,5-6,11H2,1-4H3;1H/t12-,15+;/m0./s1
• InChIKey: BWYCDVYIRIORDZ-SBKWZQTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-[(dimethylamino)methyl]hexan-3-yl]phenol hydrochloride
• IUPAC Traditional name: 3-[(3R,4R)-4-[(dimethylamino)methyl]hexan-3-yl]phenol hydrochloride
• Synonyms: Tapentadol HCl

Database IDs

• CAS Number: 175591-09-0

CALCULATED PROPERTIES

• Acid pKa: 10.277105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44729277
• LogD (pH = 7.4): 1.5104135
• Log P: 3.4022303
• Molar Refractivity: 74.1598 cm^3
• Polarizability: 28.992905 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl