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414885-80-6

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Basic Information
CAS No.: 414885-80-6
Name: 1-(3-bromobenzyl)-4-methylperhydro-1,4-diazepine
Molecular Structure:
Molecular Structure of 414885-80-6 (1-(3-bromobenzyl)-4-methylperhydro-1,4-diazepine)
Formula: C13H19BrN2
Molecular Weight: 283.21
Synonyms: 1-(3-bromobenzyl)-4-methyl-1,4-diazepane;1-(3-Bromobenzyl)-4-methylhomopiperazine;
Density: 1.282 g/cm3
Boiling Point: 336.4 °C at 760 mmHg
Flash Point: 157.3 °C
Hazard Symbols: CorrosiveC
PSA: 6.48000
LogP: 2.46240
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Specification

The 1H-1,4-Diazepine,1-[(3-bromophenyl)methyl]hexahydro-4-methyl-, with the CAS registry number 414885-80-6, is also known as 1-(3-Bromobenzyl)-4-methylhomopiperazine. This chemical's molecular formula is C13H19BrN2 and molecular weight is 283.21. What's more, its systematic name is 1-(3-bromobenzyl)-4-methyl-1,4-diazepane. 

Physical properties of 1H-1,4-Diazepine,1-[(3-bromophenyl)methyl]hexahydro-4-methyl- are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 6.48 Å2; (7)Index of Refraction: 1.563; (8)Molar Refractivity: 71.75 cm3; (9)Molar Volume: 220.7 cm3; (10)Polarizability: 28.44×10-24 cm3; (11)Surface Tension: 40.8 dyne/cm; (12)Density: 1.282 g/cm3; (13)Flash Point: 157.3 °C; (14)Enthalpy of Vaporization: 57.96 kJ/mol; (15)Boiling Point: 336.4 °C at 760 mmHg; (16)Vapour Pressure: 0.000112 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Brc1cccc(c1)CN2CCCN(CC2)C
(2)InChI: InChI=1/C13H19BrN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3
(3)InChIKey: XUIRKBKKWOVRIJ-UHFFFAOYAT