1-Propanone,1-(4-hydroxyphenyl)-2-[[2-(4-hydroxyphenyl)ethyl]amino]- (779979-39-4)

The 2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propan-1-one, with the CAS registry number 779979-39-4, has the systematic name of 1-(4-hydroxyphenyl)-2-{[2-(4-hydroxyphenyl)ethyl]amino}propan-1-one. And the molecular formula of the chemical is C₁₇H₁₉NO₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 1.08; (6)ACD/BCF (pH 7.4): 22.65; (7)ACD/KOC (pH 5.5): 12.45; (8)ACD/KOC (pH 7.4): 260.02; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 81.98 cm³; (15)Molar Volume: 237.2 cm³; (16)Polarizability: 32.5×10^-24cm³; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.202 g/cm³; (19)Flash Point: 259.5 °C; (20)Enthalpy of Vaporization: 80.46 kJ/mol; (21)Boiling Point: 505.5 °C at 760 mmHg; (22)Vapour Pressure: 7.65E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(O)cc1)C(NCCc2ccc(O)cc2)C
(2)InChI: InChI=1/C17H19NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,18-20H,10-11H2,1H3
(3)InChIKey: WNCXDNZVUJLFPD-UHFFFAOYAO