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72058-16-3

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Basic Information
CAS No.: 72058-16-3
Name: 2-(3,5-xylylmethylamino)-1-methylethyl methylcarbamate
Molecular Structure:
Molecular Structure of 72058-16-3 (2-(3,5-xylylmethylamino)-1-methylethyl methylcarbamate)
Formula: C14H22N2O2
Molecular Weight: 250.341
Synonyms: 2-(3,5-xylylmethylamino)-1-methylethyl methylcarbamate;Methylcarbamic acid 1-[(3,5-dimethylphenyl)methylamino]propan-2-yl ester
EINECS: 276-308-6
Density: 1.033 g/cm3
Boiling Point: 384.5 °C at 760 mmHg
Flash Point: 186.3 °C
PSA: 53.85000
LogP: 2.73280
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  • 2-Propanol,1-[(3,5-dimethylphenyl)methylamino]-, methylcarbamate (ester) (9CI)

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    2-Propanol,1-[(3,5-dimethylphenyl)methylamino]-, methylcarbamate (ester) (9CI)

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Specification

This chemical is called 2-(3,5-Xylylmethylamino)-1-methylethyl methylcarbamate, and it's also named as 1-[(3,5-Dimethylbenzyl)amino]propan-2-yl methylcarbamate. With the molecular formula of C14H22N2O2, its molecular weight is 250.34. The CAS registry number of this chemical is 72058-16-3.

Other characteristics of the 2-(3,5-Xylylmethylamino)-1-methylethyl methylcarbamate can be summarised as followings: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 15.77; (7)ACD/KOC (pH 5.5): 3.02; (8)ACD/KOC (pH 7.4): 153.67; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 50.36 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 72.9 cm3; (15)Molar Volume: 242.3 cm3; (16)Polarizability: 28.9×10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.033 g/cm3; (19)Flash Point: 186.3 °C; (20)Enthalpy of Vaporization: 63.32 kJ/mol; (21)Boiling Point: 384.5 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Cc1cc(cc(c1)CNCC(C)OC(=O)NC)C
2.InChI: InChI=1/C14H22N2O2/c1-10-5-11(2)7-13(6-10)9-16-8-12(3)18-14(17)15-4/h5-7,12,16H,8-9H2,1-4H3,(H,15,17)
3.InChIKey: OGZFCAIFKWWTFD-UHFFFAOYAX