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Search term: DCMUKNVBLCCPNS-PFEQFJNWBA
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Inherent Properties, Identifiers and References
ChemSpider ID: 2072742
Empirical Formula: C17H24ClNO2
Molecular Weight: 309.831
Nominal Mass: 309 Da
Average Mass: 309.831 Da
Monoisotopic Mass: 309.149557 Da
Systematic Name: (2R)-1-(tert-butylamino)-3-(1-naphthyloxy)propan-2-ol hydrochlori​de
SMILES: Cl.O[C@H](CNC(C)(C)C)COc2cccc1ccccc12
InChI: InChI=1/C17H23NO2.ClH/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7-​4-5-9-15(13)16;/h4-10,14,18-19H,11-12H2,1-3H3;1H/t14-;/m1./s1
InChIKey: DCMUKNVBLCCPNS-PFEQFJNWBA
Std. InChI: InChI=1S/C17H23NO2.ClH/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7​-4-5-9-15(13)16;/h4-10,14,18-19H,11-12H2,1-3H3;1H/t14-;/m1./s1
Std. InChIKey: DCMUKNVBLCCPNS-PFEQFJNWSA-N
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ACD/LogP: 3.45 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.44 ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 5.5): 1.75 ACD/KOC (pH 7.4): 27.12
#H bond acceptors: 3 #H bond donors: 2
#Freely Rotating Bonds: 7 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: 220.1 °C Enthalpy of Vaporization: 73.5 kJ/mol
Boiling Point: 440.3 °C at 760 mmHg Vapour Pressure: 1.57E-08 mmHg at 25°C