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5554-64-3

Basic Information
CAS No.: 5554-64-3
Name: 3-dimethylamino-1-phenyl-propan-1-ol
Article Data: 37
Molecular Structure:
Molecular Structure of 5554-64-3 (3-dimethylamino-1-phenyl-propan-1-ol)
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
Synthetic route
879-72-1

3-(dimethylamino)propiophenone hydrochloride

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

Conditions
ConditionsYield
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%
3506-36-3

3-dimethylaminopropiophenone

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

Conditions
ConditionsYield
With sodium tetrahydroborate In water at 0 - 20℃;91%
With lithium aluminium tetrahydride
With aluminium trichloride; aluminum isopropoxide; isopropyl alcohol
87968-05-6

N,N-Dimethyl-α-chlorobenzoylacetamide

A

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

1201-56-5

(+/-)-N-methylephedrine

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether for 20h; Heating;A n/a
B 24%
18776-12-0

3-chloro-1-phenyl-propan-1-ol

124-40-3

dimethyl amine

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

30438-74-5

N-(chloromethyl)dimethylamine

A

30457-88-6

2-benzyl-2-propenal

B

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

C

23580-89-4

methyl-(3-phenyl-propyl)-amine

D

93948-20-0

bis-(3-phenyl-propyl)-amine

Conditions
ConditionsYield
In acetonitrile for 12h; Heating; Yield given. Further byproducts given. Yields of byproduct given;
60-29-7

diethyl ether

3506-36-3

3-dimethylaminopropiophenone

activated aluminium

activated aluminium

A

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

B

1.6-bis-dimethylamino-3.4-diphenyl-hexanediol-(3.4)

1.6-bis-dimethylamino-3.4-diphenyl-hexanediol-(3.4)

β-dimethylamino-propiophenone hydrochloride

β-dimethylamino-propiophenone hydrochloride

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

Conditions
ConditionsYield
With water; palladium Hydrogenation;
3-dimethylamino-1-phenyl-propanone-(1)-hydrochloride

3-dimethylamino-1-phenyl-propanone-(1)-hydrochloride

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

Conditions
ConditionsYield
With water; nickel Hydrogenation;
879-72-1

3-(dimethylamino)propiophenone hydrochloride

palladium/charcoal

palladium/charcoal

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

Conditions
ConditionsYield
Hydrogenation;
98-86-2

acetophenone

5554-64-3

N,N-dimethyl-3-hydroxy-3-phenylpropylamine

Conditions
ConditionsYield
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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Specification

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,