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CAS No.: | 5554-64-3 |
---|---|
Name: | 3-dimethylamino-1-phenyl-propan-1-ol |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C11H17NO |
Molecular Weight: | 179.262 |
Synonyms: | Benzylalcohol,α-[2-(dimethylamino)ethyl]-(6CI,7CI,8CI);3-Dimethylamino-1-phenyl-1-propanol;N,N-Dimethyl-3-hydroxy-3-phenylpropylamine;N,N-Dimethyl-3-phenyl-3-hydroxypropylamine; |
Density: | 1.011 g/cm3 |
Melting Point: | 47-48℃ |
Boiling Point: | 284.4 °C at 760 mmHg |
Flash Point: | 99.8 °C |
PSA: | 23.47000 |
LogP: | 1.67170 |
3-(dimethylamino)propiophenone hydrochloride
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
Conditions | Yield |
---|---|
With methanol; sodium tetrahydroborate; sodium hydroxide at 20℃; for 1h; pH=12 - 13; Cooling with ice; | 96% |
Stage #1: 3-(dimethylamino)propiophenone hydrochloride With potassium hydroxide In water Stage #2: With methanol; sodium tetrahydroborate; potassium hydroxide at 0 - 22℃; for 1.5h; | 95% |
With diisobutylaluminium hydride In tetrahydrofuran; dichloromethane for 2h; Ambient temperature; | 92% |
Conditions | Yield |
---|---|
With sodium tetrahydroborate In water at 0 - 20℃; | 91% |
With lithium aluminium tetrahydride | |
With aluminium trichloride; aluminum isopropoxide; isopropyl alcohol |
N,N-Dimethyl-α-chlorobenzoylacetamide
A
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
(+/-)-N-methylephedrine
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In diethyl ether for 20h; Heating; | A n/a B 24% |
3-chloro-1-phenyl-propan-1-ol
dimethyl amine
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
styrene
N-(chloromethyl)dimethylamine
A
2-benzyl-2-propenal
B
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
C
methyl-(3-phenyl-propyl)-amine
D
bis-(3-phenyl-propyl)-amine
Conditions | Yield |
---|---|
In acetonitrile for 12h; Heating; Yield given. Further byproducts given. Yields of byproduct given; |
diethyl ether
water
3-dimethylaminopropiophenone
A
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
Conditions | Yield |
---|---|
With water; palladium Hydrogenation; |
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
Conditions | Yield |
---|---|
With water; nickel Hydrogenation; |
3-(dimethylamino)propiophenone hydrochloride
water
N,N-dimethyl-3-hydroxy-3-phenylpropylamine
Conditions | Yield |
---|---|
Hydrogenation; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 83 percent / aq. HCl / ethanol / 2 h / Heating 2: 91 percent / NaBH4 / H2O / 0 - 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / 3 h / Heating / reflux 2: sodium tetrahydroborate / ethanol / 0 - 20 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: hydrogenchloride / ethanol / 2 h / Reflux 2.1: potassium hydroxide / water 2.2: 1.5 h / 0 - 22 °C View Scheme |
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The Benzenemethanol, α-[2-(dimethylamino)ethyl]-, with the CAS registry number 5554-64-3, is also known as 1-Phenyl-3-(dimethylamino)-1-propanol. This chemical's molecular formula is C11H17NO and molecular weight is 179.258780. What's more, its IUPAC name is 3-(Dimethylamino)-1-phenylpropan-1-ol.
Physical properties about Benzenemethanol, α-[2-(dimethylamino)ethyl]- are: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.67; (4)ACD/LogD (pH 7.4): -0.35; (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): 2.75; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 54.95 cm3; (15)Molar Volume: 177.2 cm3; (16)Polarizability: 21.78×10-24 cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.011 g/cm3; (19)Flash Point: 99.8 °C; (20)Enthalpy of Vaporization: 55.28 kJ/mol; (21)Boiling Point: 284.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0014 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(c1ccccc1)CCN(C)C
(2) InChI: InChI=1/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
(3) InChIKey: VELGOYBSKBKQFF-UHFFFAOYAB
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, |