This chemical is called Benzenemethanamine,N-octyl-, and its systematic name is N-benzyloctan-1-amine. With the molecular formula of C15H25N, its molecular weight is 219.37. The CAS registry number of the chemical is 1667-16-9.
Other characteristics of Benzenemethanamine,N-octyl- can be summarised as followings: (1)ACD/LogP: 5.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 4.68; (6)ACD/BCF (pH 7.4): 20.53; (7)ACD/KOC (pH 5.5): 13.99; (8)ACD/KOC (pH 7.4): 61.36; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 71.82 cm3; (15)Molar Volume: 246.6 cm3; (16)Polarizability: 28.47×10-24cm3; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 0.889 g/cm3; (19)Flash Point: 122.7 °C; (20)Enthalpy of Vaporization: 54.54 kJ/mol; (21)Boiling Point: 305 °C at 760 mmHg; (22)Vapour Pressure: 0.000843 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N(CCCCCCCC)Cc1ccccc1
2.InChI: InChI=1/C15H25N/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14H2,1H3
3.InChIKey: VRYPROVLGPMATH-UHFFFAOYAU
4.Std. InChI: InChI=1S/C15H25N/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14H2,1H3
5.Std. InChIKey: VRYPROVLGPMATH-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | | National Technical Information Service. Vol. AD691-490, |