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76167-43-6

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Basic Information
CAS No.: 76167-43-6
Name: N-benzyl-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine
Molecular Structure:
Molecular Structure of 76167-43-6 (N-benzyl-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine)
Formula: C17H22N4
Molecular Weight: 282.388
Synonyms: Pyrimidine, 2-((N-methylbenzylamino)piperidino)-;N-benzyl-N-methyl-1-pyrimidin-2-yl-piperidin-4-amine;4-Piperidinamine, N-methyl-N-(phenylmethyl)-1-(2-pyrimidinyl)-;
Density: 1.15 g/cm3
Boiling Point: 438.9 °C at 760 mmHg
Flash Point: 219.2 °C
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  • 2-((N-Methylbenzylamino)piperidino)pyrimidine

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Specification

This chemical is called 2-((N-Methylbenzylamino)piperidino)pyrimidine, and its systematic name is N-benzyl-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine. With the molecular formula of C17H22N4, its molecular weight is 282.38. The CAS registry number of this chemical is 76167-43-6.

Other characteristics of the 2-((N-Methylbenzylamino)piperidino)pyrimidine can be summarised as followings: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 51.42; (7)ACD/KOC (pH 5.5): 6.23; (8)ACD/KOC (pH 7.4): 398.52; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 85.17 cm3; (15)Molar Volume: 245.4 cm3; (16)Polarizability: 33.76×10-24cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 219.2 °C; (20)Enthalpy of Vaporization: 69.58 kJ/mol; (21)Boiling Point: 438.9 °C at 760 mmHg; (22)Vapour Pressure: 6.65E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: n1cccnc1N3CCC(N(Cc2ccccc2)C)CC3
2.InChI: InChI=1/C17H22N4/c1-20(14-15-6-3-2-4-7-15)16-8-12-21(13-9-16)17-18-10-5-11-19-17/h2-7,10-11,16H,8-9,12-14H2,1H3
3.InChIKey: YAEJLQJGNZDUGR-UHFFFAOYAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 100mg/kg (100mg/kg) BEHAVIORAL: EXCITEMENT Farmaco, Edizione Scientifica. Vol. 35, Pg. 951, 1980.
mouse LD50 oral > 300mg/kg (300mg/kg) BEHAVIORAL: EXCITEMENT Farmaco, Edizione Scientifica. Vol. 35, Pg. 951, 1980.