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3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride
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Name

3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride

 EINECS N/A
CAS No. 77984-94-2 Density 1.11g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C16H28Cl3N3O Boiling Point 424 °C at 760 mmHg
Molecular Weight 384.777 Flash Point 210.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 77984-94-2 (N-(3-chloro-2-methylphenyl)-N~2~-[2-(diethylamino)ethyl]-N~2~-methylglycinamide) Hazard Symbols N/A
Synonyms

C 5397;3-Chloro-2-(2-(diethylamino)ethyl)methylamino-o-acetotoluidide dihydrochloride;o-ACETOTOLUIDIDE, 3-CHLORO-2-(2-(DIETHYLAMINO)ETHYL)METHYLAMINO-, DIHYDROCHLORI;o-Acetotoluidide, 3-chloro-2-(2-(diethylamino)ethyl)methylamino-, dihydrochloride;Acetamide, N- (3-chloro-2-methylphenyl)-2-[[2-(diethylamino)ethyl]methylamino] -, dihydrochloride;Acetamide, N-(3-chloro-2-methylphenyl)-2-((2-(diethylamino)ethyl)methylamino)-, dihydrochloride (9CI);N-(3-chloro-2-methyl-phenyl)-2-(2-diethylaminoethyl-methyl-amino)acetamide;2-[(3-chloro-2-methyl-phenyl)carbamoylmethyl-methyl-ammonio]ethyl-diethyl-azanium dichloride;

 

3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride Specification

The 3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride, with CAS registry number 77984-94-2, has the systematic name of N-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}-N',N'-diethyl-N-methylethane-1,2-diaminium dichloride. And its classification code is Drug / Therapeutic Agent.

Physical properties of 3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 9.64; (7)ACD/KOC (pH 5.5): 2.06; (8)ACD/KOC (pH 7.4): 80.96; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 20.31 Å2; (13)Enthalpy of Vaporization: 67.84 kJ/mol; (14)Vapour Pressure: 2.13E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].[Cl-].Clc1cccc(NC(=O)C[NH+](CC[NH+](CC)CC)C)c1C
(2)InChI: InChI=1/C16H26ClN3O.2ClH/c1-5-20(6-2)11-10-19(4)12-16(21)18-15-9-7-8-14(17)13(15)3;;/h7-9H,5-6,10-12H2,1-4H3,(H,18,21);2*1H
(3)InChIKey: YHNWMYQYPWETMY-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C16H26ClN3O.2ClH/c1-5-20(6-2)11-10-19(4)12-16(21)18-15-9-7-8-14(17)13(15)3;;/h7-9H,5-6,10-12H2,1-4H3,(H,18,21);2*1H
(5)Std. InChIKey: YHNWMYQYPWETMY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 500mg/kg (500mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 262, 1959.
rat LD50 intraperitoneal 72mg/kg (72mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 262, 1959.

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