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Search term: PPKXEPBICJTCRU-DMLYUBSXBM
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Inherent Properties, Identifiers and References
ChemSpider ID: 56712
Empirical Formula: C16H26ClNO2
Molecular Weight: 299.8361
Nominal Mass: 299 Da
Average Mass: 299.8361 Da
Monoisotopic Mass: 299.165207 Da
Systematic Name: (1R,2S)-2-(dimethylaminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-o​l hydrochloride
SMILES: Cl.O[C@]2(c1cc(OC)ccc1)CCCC[C@H]2CN(C)C
InChI: InChI=1/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15​(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16-;/m0​./s1
InChIKey: PPKXEPBICJTCRU-DMLYUBSXBM
Std. InChI: InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-1​5(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16-;/m​0./s1
Std. InChIKey: PPKXEPBICJTCRU-DMLYUBSXSA-N
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Names and Synonyms

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73806-49-2 [RN]

Cyclohexa​nol, 2-((​dimethyla​mino)meth​yl)-1-(3-​methoxyph​enyl)-, h​ydrochlor​ide, (1R,​2S)-rel-

Cyclohexa​nol, 2-((​dimethyla​mino)meth​yl)-1-(3-​methoxyph​enyl)-, h​ydrochlor​ide, tran​s-

Tramadol ​hydrochlo​ride (tra​ns-)

trans-Tra​madol hyd​rochloride

Database ID(s)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 2.51 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.53 ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 5.24
#H bond acceptors: 3 #H bond donors: 1
#Freely Rotating Bonds: 5 Polar Surface Area: 21.7 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 188.5 °C Enthalpy of Vaporization: 67.22 kJ/mol
Boiling Point: 388.1 °C at 760 mmHg Vapour Pressure: 1.02E-06 mmHg at 25°C