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| CAS No.: | 1026511-90-9 |
|---|---|
| Name: | 2-(4-broMo-2,5-diMethoxyphenyl)-N-(2-Methoxybenzyl)ethanaMine |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C18H22BrNO3 |
| Molecular Weight: | 380.282 |
| Synonyms: | 2-(4-broMo-2,5-diMethoxyphenyl)-N-(2-Methoxybenzyl)ethanaMine |
| Density: | 1.283 g/cm3 |
| Boiling Point: | 463.293 °C at 760 mmHg |
| Flash Point: | 233.992 °C |
| PSA: | 39.72000 |
| LogP: | 4.24060 |
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Specification
This product is an organic compound with the formula C18H22BrNO3. The systematic name of this chemical is 2-(4-Bromo-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine. With the CAS registry number 1026511-90-9, it is also named as Benzeneethanamine, 4-bromo-2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-. In addition, the molecular weight is 380.28.
Physical properties of 2-(4-Bromo-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine are: (1)ACD/LogP: 4.064; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 23.75; (7)ACD/KOC (pH 5.5): 4.69; (8)ACD/KOC (pH 7.4): 127.32; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 39.72 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 96.243 cm3; (15)Molar Volume: 296.467 cm3; (16)Polarizability: 38.154×10-24cm3; (17)Surface Tension: 39.7190017700195 dyne/cm; (18)Density: 1.283 g/cm3; (19)Flash Point: 233.992 °C; (20)Enthalpy of Vaporization: 72.45 kJ/mol; (21)Boiling Point: 463.293 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(OC)c(cc1OC)CCNCc2ccccc2OC
(2)Std. InChI: InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
(3)Std. InChIKey: SUXGNJVVBGJEFB-UHFFFAOYSA-N