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20050-17-3

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Basic Information
CAS No.: 20050-17-3
Name: Benzenemethanamine, α,2,4,6-tetramethyl-, (αS)-
Article Data: 1
Molecular Structure:
Molecular Structure of 20050-17-3 (Benzenemethanamine, α,2,4,6-tetramethyl-, (αS)-)
Formula: C11H17N
Molecular Weight: 163.263
Synonyms: Benzylamine,a,2,4,6-tetramethyl-, (S)-(-)-(8CI);(S)-(1-(2,4,6-Trimethylphenyl)ethyl)amine;
Density: 0.93 g/cm3
Boiling Point: 254.2 °C at 760 mmHg
Flash Point: 105.6 °C
PSA: 26.02000
LogP: 3.33180
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Specification

The systematic name of (S)-(1-(2,4,6-Trimethylphenyl)ethyl)amine is 1-(2,4,6-trimethylphenyl)ethanamine. With the CAS registry number 20050-17-3, it is also named as Benzenemethanamine, α,2,4,6-tetramethyl-, (αS)-. In addition, its molecular formula is C11H17N and molecular weight is 163.26.

The other characteristics of (S)-(1-(2,4,6-Trimethylphenyl)ethyl)amine can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 3.24 Å2; (7)Index of Refraction: 1.525; (8)Molar Refractivity: 53.81 cm3; (9)Molar Volume: 175.5 cm3; (10)Polarizability: 21.33×10-24cm3; (11)Surface Tension: 34.2 dyne/cm; (12)Density: 0.93 g/cm3; (13)Flash Point: 105.6 °C; (14)Enthalpy of Vaporization: 49.16 kJ/mol; (15)Boiling Point: 254.2 °C at 760 mmHg; (16)Vapour Pressure: 0.0175 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: NC(c1c(cc(cc1C)C)C)C
(2)InChI: InChI=1/C11H17N/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6,10H,12H2,1-4H3
(3)InChIKey: LVIICDKJNNIEQG-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H17N/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6,10H,12H2,1-4H3
(5)Std. InChIKey: LVIICDKJNNIEQG-UHFFFAOYSA-N