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3717-44-0

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Basic Information
CAS No.: 3717-44-0
Name: n-ethyl-1-adamantanamin
Article Data: 2
Molecular Structure:
Molecular Structure of 3717-44-0 (n-ethyl-1-adamantanamin)
Formula: C12H21N
Molecular Weight: 179.305
Synonyms: N-Ethyladamantan-1-amine;
Density: 0.99 g/cm3
Boiling Point: 242.7 °C at 760 mmHg
Flash Point: 94.7 °C
PSA: 12.03000
LogP: 3.75760
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Specification

The Tricyclo[3.3.1.13,7]decan-1-amine,N-ethyl-, with the CAS registry number of 3717-44-0, is also known as N-Ethyladamantan-1-amine. Its molecular formula is C12H21N and molecular weight is 179.30184. What's more, its IUPAC name is 3-Ethyladamantan-1-amine.

Physical properties about the Tricyclo[3.3.1.13,7]decan-1-amine,N-ethyl- are: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.07; (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): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 55.07 cm3; (15)Molar Volume: 180.5 cm3; (16)Surface Tension: 35.4 dyne/cm; (17)Density: 0.99 g/cm3; (18)Flash Point: 94.7 °C; (19)Enthalpy of Vaporization: 47.97 kJ/mol; (20)Boiling Point: 242.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0334 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N(CC)C13CC2CC(CC(C1)C2)C3
(2) InChI: InChI=1/C12H21N/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,2-8H2,1H3
(3) InChIKey: VXGGWVBRICYCGO-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 140mg/kg (140mg/kg)   Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 14(3), Pg. 59, 1980.