2-(5-BENZYLOXY-1H-INDOL-3-YL)-ETHYLAMINE

The 1H-Indole-3-ethanamine,5-(phenylmethoxy)-, with CAS registry number 20776-45-8, belongs to the following product category: Tryptamines. It has the systematic name of 2-[5-(benzyloxy)-1H-indol-3-yl]ethanamine. And the chemical formula of this chemical is C₁₇H₁₈N₂O. What's more, its EINECS is 244-024-1.

Physical properties of 1H-Indole-3-ethanamine,5-(phenylmethoxy)-: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.29; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 17.4 Å²; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 82.77 cm³; (15)Molar Volume: 223 cm³; (16)Polarizability: 32.81×10^-24cm ³; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.193 g/cm³; (19)Flash Point: 244.4 °C; (20)Enthalpy of Vaporization: 74.51 kJ/mol; (21)Boiling Point: 480.5 °C at 760 mmHg; (22)Vapour Pressure: 2.15E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by [2-(5-benzyloxy-1-formyl-1H-indol-3-yl)-ethyl]-carbamic acid methyl ester. This reaction will need reagent 40 % aq. NaOH and solvent methanol. The reaction time is 4 hour(s). The yield is about 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1cc2c(cc1)ncc2CCN)Cc3ccccc3
(2)InChI: InChI=1/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2
(3)InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2
(5)Std. InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYSA-N