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CAS No. : | 772-54-3 | MDL No. : | MFCD00026731 |
Formula : | C11H17N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZWRDBWDXRLPESY-UHFFFAOYSA-N |
M.W : | 163.26 | Pubchem ID : | 61211 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.53 |
TPSA : | 3.24 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.37 cm/s |
Log Po/w (iLOGP) : | 2.69 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.38 |
Log Po/w (MLOGP) : | 2.78 |
Log Po/w (SILICOS-IT) : | 2.44 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.353 mg/ml ; 0.00216 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.43 |
Solubility : | 0.605 mg/ml ; 0.0037 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.71 |
Solubility : | 0.0317 mg/ml ; 0.000194 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501 | UN#: | 2735 |
Hazard Statements: | H227-H314 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With diisobutylaluminum borohydride; In tetrahydrofuran; at 0 - 25℃;Inert atmosphere; | General procedure: The following procedure is a representative. An oven-dried 50-mL round bottom flask was equipped with a magnetic stir bar and cooled under an argon atmosphere. N,N-Diethylbenzamide (0.886 g, 5 mmol, 1 equiv) was added to the flask. The flask was fitted with a rubber septum and purged with argon and cooled to 0 C. Anhydrous THF (5 mL) was added to the flask via a syringe. Diisobutylaluminum borohydride (6.0 mL, 5.5 mmol, 1.1 equiv) was added dropwise over 15 min with stirring. Upon the completion of the addition of diisobutylaluminum borohydride, the ice-bath was removed and the reaction mixture was allowed to stir at 25 C for one hour. The reduction was complete after one hour as evidenced by the disappearance of the signal due to diisobutylaluminum borohydride (d 36.81 p, J = 85 Hz) and appearance of asignal due to amine-borane complex (d 7.0 q, J = 96 Hz) in the 11B NMR spectral analysis of an aliquot. The reaction mixture was then concentrated under reduced pressure using a rota-vap and the reaction flask was recappedwith a septum. Methanol (15 mL) was added slowly to the residue (Caution Hydrogen evolution) and the mixture was stirred for one hour at 25 C. The reaction mixture was concentrated under reduced pressure using a rota-vap togive a white solid. Methanol (15 mL) and then conc. HCl (1 mL) were added and the mixture was refluxed for 1 h, then filtered and concentrated. Pentane(10 mL) and deionized water (5 mL) were added to the filtrate. The layers wereseparated and to the aqueous layer was added sodium hydroxide (NaOHpellets) until the pH of the aqueous layer was 10. The aqueous layer was thenextracted with diethyl ether (3 10 mL). The combined organic layers weredried with anhydrous MgSO4, filtered, and concentrated in vacuo (25 C,1 Torr). The product was essentially pure amine as evidenced by 1H, 13C and 11BNMR spectroscopic analyses. This workup procedure allowed the isolation ofessentially pure amine products without the need for further purificationtechniques, such as column chromatography, distillation, or recrystallization. |
72% | General procedure: A solution of carboxylic acid amide (20 mmol) in dichloromethane (10 ml) is admixed with triethyloxonium tetrafluoroborate (4.18 g, 22 mmol) and stirred either (A) overnight at room temperature or (B) for 3 hours on the water bath at 40 C. under argon. Then, the mixture is concentrated in vacuo and the residue is taken up in 20 ml of absolute ethanol. An autoclave cooled in the ice bath is charged with catalyst (1 mol %) and 10 ml of 2M sodiummethylate solution in ethanol, flushed with argon and filled with the reaction solution in ethanol. 40 bar of hydrogen are then injected in, and the mixture is stirred at 25 C. and a constant pressure until hydrogen absorption is no longer evident (1-12 h). After filtration over Celite, the filtrate is dissolved in 11 ml of 2N hydrochloric acid and washed with diethyl ether, the aqueous phase is rendered basic with 14 ml of 2N NaOH solution, the amine is extracted with diethyl ether, and the combined organic phases are dried over K2CO3. After drawing off the solvent in vacuo, virtually clean amine is obtained. (0186) The catalysts used and yields can be found in Table 6. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With aluminum (III) chloride; In toluene; at 100℃; for 12h; | A mixture of diethyl amine 1h (359mg, 4.92mmol, 3.0equiv.), benzyl alcohol 2f (177mg, 1.64mmol) and AlCl3 (436mg, 3.28mmol, 2.0equiv.) in toluene (2mL) was stirred for 12h at 100C. The similar work-up to that for 3j-l led to N,N-diethylbenzylamine 3o.N,N-Diethylbenzylamine 3o [21] . Yield 51%, yellow oil. 1H NMR (400 MHz, CDCl3): delta 7.34-7.27 (m, 4H), 7.24-7.20 (m, 1H), 3.56 (s, 2H), 2.52 (q, 4H, J = 7.2 Hz), 1.04 (t, 6H, J = 7.0 Hz), MS (EI): m/z 163 (M+), 148, 91, 86, 29. |
With [ruthenium(II)(eta6-1-methyl-4-isopropyl-benzene)(chloride)(mu-chloride)]2; 1,3-bis-(diphenylphosphino)propane; potassium carbonate; In toluene; at 110℃; for 12h;Molecular sieve; Inert atmosphere; Schlenk technique; | General procedure: Ruthenium complex (0.015 mM), diphosphine ligand (0.07 mM), potassium carbonate (0.03 mM), and activated molecular sieves 3A (0.1 g) were added to the reaction flask. The mixture was exposed to nitrogen for 10 min. Amine (1.0 mM), benzyl alcohol (1.0 mM), and dry toluene as solvent (1.0 mL) were added and refluxed for 12 h. After filtration, the reaction mixture was extracted three times with 5% hydrochloric acid solution, then the pH of the combined aqueous phase was adjusted to nine by the addition of dilute sodium hydroxide solution. The aqueous phase was extracted with dichloromethane and dried over MgSO4 prior to the injection to GC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With iodine; sodium carbonate; In chloroform; at 60℃; for 24h; | General procedure: To a solution of N,N-diisopropyl-p-bromobenzylamine (1.0 mmol, 270.2 mg) in CHCl3 (2.0 mL) was added I2 (1.5 mmol,380.7 mg) and Na2CO3 (2.0 mmol, 212.0 mg) at room temperature, and the mixture was stirred for 24 h at 60 C. The reaction mixture was cooled to room temperature and quenched by satd aq Na2SO3 (10 mL), and extracted with CHCl3 (20 mL 3). Then, the organic layer was dried over Na2SO4. After removal of the solvent under reduced pressure, the yield was determined by 1H NMR analysis (89%). The residue was purified by short column chromatography on neutral silica gel (AcOEt/EtOH = 7:3) to afford N-isopropyl-p-bromobenzylamine. |
Tags: 772-54-3 synthesis path| 772-54-3 SDS| 772-54-3 COA| 772-54-3 purity| 772-54-3 application| 772-54-3 NMR| 772-54-3 COA| 772-54-3 structure
[ 84227-70-3 ]
N-(4-(Aminomethyl)benzyl)-N-ethylethanamine
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[ 84227-69-0 ]
N-(3-(Aminomethyl)benzyl)-N-ethylethanamine
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N-(4-(Aminomethyl)benzyl)-N-ethylethanamine
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[ 102-05-6 ]
N-Benzyl-N-methyl-1-phenylmethanamine
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H316 | Causes mild skin irritation |
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H320 | Causes eye irritation |
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H351 | Suspected of causing cancer |
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H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
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H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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