Name: 3,4-Dibenzyloxyphenethylamine hydrochloride
SKU: 1699-56-5

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Basic Information

Molecular Structure:
CAS No.:	1699-56-5
Name:	3,4-Dibenzyloxyphenethylamine hydrochloride
Article Data:	2

Formula:	C₂₂H₂₃NO₂^.HCl
Molecular Weight:	369.891
Synonyms:	Benzeneethanamine,3,4-bis(phenylmethoxy)-, hydrochloride (9CI);Phenethylamine, 3,4-bis(benzyloxy)-,hydrochloride (7CI);2-(3,4-Dibenzyloxy)phenethylamine hydrochloride;2-[3,4-Bis(benzyloxy)phenyl]ethylamine hydrochloride;3,4-Dibenzyloxyphenethylamine hydrochloride;Dibenzyldopamine hydrochloride;O,O'-Dibenzyldopamine hydrochloride;
EINECS:	216-924-4
Density:	1.128g/cm3
Melting Point:	131-133 °C(lit.)
Boiling Point:	493.4 °C at 760 mmHg
Flash Point:	279.8 °C
Appearance:	beige powder
Hazard Symbols:	Xn,N
Risk Codes:	22-37/38-41-50/53
Safety:	24/25
PSA:	44.48000
LogP:	5.84810

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- China (Mainland)(15)
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Specification

The 3,4-Dibenzyloxyphenethylamine hydrochloride, with the CAS registry number 1699-56-5 and EINECS registry number 216-924-4, has the systematic name of 2-[3,4-bis(benzyloxy)phenyl]ethanamine hydrochloride. It is a kind of beige powder, and belongs to the following product categories: Amine Salts; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C₂₂H₂₃NO₂^.HCl. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 3,4-Dibenzyloxyphenethylamine hydrochloride are as followings: (1)ACD/LogP: 4.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 8.74; (7)ACD/KOC (pH 5.5): 5.76; (8)ACD/KOC (pH 7.4): 37.59; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 21.7 Å²; (13)Flash Point: 279.8 °C; (14)Enthalpy of Vaporization: 76.05 kJ/mol; (15)Boiling Point: 493.4 °C at 760 mmHg; (16)Vapour Pressure: 7.05E-10 mmHg at 25°C.

Preparation of 3,4-Dibenzyloxyphenethylamine hydrochloride: This chemical can be prepared by 3,4-Dibenzyloxy-w-nitro-styrol. The reaction will need reagent lithium aluminium hydride, and menstruum tetrahydrofuran. The reaction time is 1.25 hours with heating, and the yield is about 70%.

Uses of 3,4-Dibenzyloxyphenethylamine hydrochloride: It can react with isonicotinoyl chloride to produce N-isonicotinoyl-3,4-(dibenzyloxy)phenethylamine. This reaction will need reagent Et₃N, and the menstruum dioxane. The reaction time is 10 hours with ambient temperature.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O(c2cc(ccc2OCc1ccccc1)CCN)Cc3ccccc3
(2)InChI: InChI=1/C22H23NO2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;/h1-12,15H,13-14,16-17,23H2;1H
(3)InChIKey: KXIZXPRLNNDQKS-UHFFFAOYAS