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Basic Information
CAS No.: 222733-86-0
Name: 5-TERT-BUTYLTRYPTAMINE
Molecular Structure:
Molecular Structure of 222733-86-0 (5-TERT-BUTYLTRYPTAMINE)
Formula: C14H20N2
Molecular Weight: 216.326
Synonyms: 5-tert-Butyltryptamine;2-(5-tert-Butyl-1H-indol-3-yl)ethanamine;
Density: 1.054 g/cm3
Boiling Point: 375.2 °C at 760 mmHg
Flash Point: 208.6 °C
PSA: 41.81000
LogP: 3.66690
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Specification

The 1H-Indole-3-ethanamine,5-(1,1-dimethylethyl)-, with the CAS registry number 222733-86-0, is also known as 5-tert-Butyltryptamine. This chemical's molecular formula is C14H20N2 and molecular weight is 216.32. What's more, its systematic name is 2-(5-tert-butyl-1H-indol-3-yl)ethanamine.

Physical properties of 1H-Indole-3-ethanamine,5-(1,1-dimethylethyl)- are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.68; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 8.17 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 70 cm3; (15)Molar Volume: 205 cm3; (16)Polarizability: 27.75×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.054 g/cm3; (19)Flash Point: 208.6 °C; (20)Enthalpy of Vaporization: 62.27 kJ/mol; (21)Boiling Point: 375.2 °C at 760 mmHg; (22)Vapour Pressure: 7.9E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(ccc2c1c(cn2)CCN)C(C)(C)C
(2)Std. InChI: InChI=1S/C14H20N2/c1-14(2,3)11-4-5-13-12(8-11)10(6-7-15)9-16-13/h4-5,8-9,16H,6-7,15H2,1-3H3
(3)Std. InChIKey: IUCZXQIDXFHTHA-UHFFFAOYSA-N