The Benzeneethanamine, N,β-dimethyl-, hydrochloride (1:1), with the CAS registry number 5969-39-1, is also known as N,β-Dimethylphenethylamine hydrochloride. Its EINECS number is 227-770-2. This chemical's molecular formula is C10H16ClN and molecular weight is 185.69. What's more, its IUPAC name is N-methyl-2-phenylpropan-1-amine hydrochloride. Its classification code is Drug/Therapeutic Agent.
Physical properties of Benzeneethanamine, N,b-dimethyl-, hydrochloride (1:1) are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -0.77; (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): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å2; (13)Flash Point: 81.4 °C; (14)Enthalpy of Vaporization: 44.61 kJ/mol; (15)Boiling Point: 209.8 °C at 760 mmHg; (16)Vapour Pressure: 0.199 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.N(CC(c1ccccc1)C)C
(2)Std. InChI: InChI=1S/C10H15N.ClH/c1-9(8-11-2)10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H
(3)Std. InChIKey: OQHDRLTXPGYYJN-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 60mg/kg (60mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 280, 1946. | |
mouse | LD50 | subcutaneous | 540mg/kg (540mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 280, 1946. |
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