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102-97-6

Basic Information
CAS No.: 102-97-6
Name: Benzenemethanamine,N-(1-methylethyl)-
Article Data: 79
Cas Database
Molecular Structure:
Molecular Structure of 102-97-6 (Benzenemethanamine,N-(1-methylethyl)-)
Formula: C10H15N
Molecular Weight: 149.236
Synonyms: Benzylamine,N-isopropyl- (6CI,7CI,8CI);(1-Methylethyl)(phenylmethyl)amine;Benzylisopropylamine;Isopropylbenzylamine;N-(1-Methylethyl)benzenemethanamine;N-Benzyl-N-isopropylamine;N-Benzylpropan-2-amine;N-Isopropyl-N-benzylamine;
EINECS: 203-067-6
Density: 0.907 g/cm3
Melting Point: 143°C (estimate)
Boiling Point: 199.999 °C at 760 mmHg
Flash Point: 87.778 °C
Solubility: N/A
Appearance: Clear, very slightly yellow to yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: UN 2735
PSA: 12.03000
LogP: 2.57550
Synthetic route
67-63-0

isopropyl alcohol

100-46-9

benzylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With C13H20N2O*Ir(1+); hydrogen at 80℃; under 3000.3 Torr; for 23h; Reagent/catalyst; Autoclave; Green chemistry;100%
With nickel at 20℃; for 26h;70%
Pt on TiO2 for 10h; Ambient temperature; Irradiation;36.32%

1-benzyl-2-(chloromethyl)aziridine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether for 6h; Reflux;98%
108-18-9

diisopropylamine

100-46-9

benzylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With μ-diiodo-di((η5-pentamethylcyclopentadienyl)(iodo)iridium) In 5,5-dimethyl-1,3-cyclohexadiene at 155℃; for 10h; Inert atmosphere;97%
With [(C5Me4)(CH2)3(C5Me4)(IrI2)2]m In 5,5-dimethyl-1,3-cyclohexadiene at 155℃; for 10h; Schlenk technique; Reflux;96%
5440-69-7

N-isopropylbenzamide

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
Stage #1: N-isopropylbenzamide With 2-fluoropyridine; trifluoromethylsulfonic anhydride In dichloromethane at 0℃; for 0.333333h;
Stage #2: With 1,1,3,3-Tetramethyldisiloxane In dichloromethane at 0 - 20℃; for 3.16667h;
Stage #3: With tris(pentafluorophenyl)borate In dichloromethane at 0 - 20℃;
94%
With lithium aluminium tetrahydride In diethyl ether for 5h; Heating;
With diphenylsilane; triphenylphosphine; chloro(1,5-cyclooctadiene)rhodium(I) dimer In tetrahydrofuran at 20℃; for 48h;80 % Spectr.
27845-51-8

(E)-N-benzylidenepropan-2-amine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With titanocene dichloride; butyl magnesium bromide In diethyl ether at 25℃; for 15h; Mechanism; var. aldimine and cyclic ketimine substr.; var. quant. of catalyst;94%
With titanocene dichloride; butyl magnesium bromide In diethyl ether at 25℃; for 15h;94%
6852-56-8

N-benzylideneisopropylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With sodium tetrahydroborate; (-) In ethanol at 20℃; for 72h;92%
With ammonia borane at 20℃; for 12h;75%
With sodium tetrahydroborate In methanol at 20℃; for 1h;
100-52-7

benzaldehyde

75-31-0

isopropylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With bis(benzonitrile)palladium(II) dichloride; hydrogen; 2,2′‐biquinoline‐4,4′‐dicarboxylic acid dipotassium salt at 100℃; under 10343 Torr; for 24h;90%
With sodium tetrahydroborate In 2,2,2-trifluoroethanol at 35 - 40℃; for 0.0333333h;90%
Stage #1: benzaldehyde; isopropylamine In tetrahydrofuran; methanol for 6h; Molecular sieve;
Stage #2: With sodium tetrahydroborate In tetrahydrofuran; methanol at 0 - 20℃; for 2h;
85%
67-64-1

acetone

100-46-9

benzylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With iridium bromide; sulfuric acid; zinc In 1,4-dioxane; water at 30℃; for 72h;88%
With sodium hydrogen telluride In ethanol for 20h; Ambient temperature;80%
With sodium tris(acetoxy)borohydride In dichloromethane at 30℃;70%
34636-09-4

benzyldiisopropylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With iodine; sodium carbonate In chloroform at 60℃; for 24h;86%
100-44-7

benzyl chloride

75-31-0

isopropylamine

102-97-6

Benzyl-isopropyl-amin

Conditions
ConditionsYield
With copper(l) chloride In ethanol at 40℃; Reagent/catalyst; Solvent; Temperature;85.3%
With sodium carbonate In glycerol
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    Items Standard Result Assay 98%min ---------------------------------------------------------------------------------------------

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Specification

The Benzenemethanamine,N-(1-methylethyl)-, with the CAS registry number 102-97-6, is also known as N-Benzylisopropylamine. Its EINECS registry number is 203-067-6. This chemical's molecular formula is C10H15N and molecular weight is 149.23. What's more, both its IUPAC name and systematic name are the same which is called N-Benzylpropan-2-amine. It should be stored in a cool, dry and well-ventilated place. It is a chemical compound used as an intermediate in the pharmaceutical industry as a precursor to the manufacture of some drugs.

Physical properties about Benzenemethanamine,N-(1-methylethyl)- are: (1)ACD/LogP: 2.296; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): 0.00; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 2.12; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.03 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 48.621 cm3; (15)Molar Volume: 164.457 cm3; (16)Polarizability: 19.275×10-24cm3; (17)Surface Tension: 31.233 dyne/cm; (18)Density: 0.907 g/cm3; (19)Flash Point: 87.778 °C; (20)Enthalpy of Vaporization: 43.621 kJ/mol; (21)Boiling Point: 199.999 °C at 760 mmHg; (22)Vapour Pressure: 0.332 mmHg at 25 °C.

Preparation of Benzenemethanamine,N-(1-methylethyl)-: this chemical can be prepared by propan-2-one with benzylamine. This reaction needs reagent NaHTe and solvent ethanol at ambient temperature. The reaction time is 20 hours. The yield is 80 %.

Benzenemethanamine,N-(1-methylethyl)- can be prepared by propan-2-one with benzylamine.

Uses of Benzenemethanamine,N-(1-methylethyl)-: it is used to produce other chemicals. For example, it can react with acetic acid 2-cyano-1-methyl-allyl ester to get (E)-2-(N-benzyl-N-isopropylaminomethyl)but-2-enenitrile. The reaction needs with solvent tetrahydrofuran at ambient temperature. The reaction time is 24 hours. The yield is 78 %.

Benzenemethanamine,N-(1-methylethyl)- can react with acetic acid 2-cyano-1-methyl-allyl ester to get (E)-2-(N-benzyl-N-isopropylaminomethyl)but-2-enenitrile.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: N(C(C)C)Cc1ccccc1
(2) InChI: InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
(3) InChIKey: LYBKPDDZTNUNNM-UHFFFAOYSA-N