Name: (E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride
SKU: 105310-47-2

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Basic Information

Molecular Structure:
CAS No.:	105310-47-2
Name:	(E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride
Article Data:	1

Formula:	C₁₅H₂₂N₂O. ClH
Molecular Weight:	282.813
Synonyms:	Cyclopropanecarboxamide,2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, trans-;
Boiling Point:	393 ºC at 760 mmHg
Flash Point:	191.5 ºC
PSA:	46.33000
LogP:	3.27370

Synthetic route

: 105310-27-8
trans-2-aminomethyl-1-phenyl-N,N-diethylcyclopropanecarboxamide

Conditions

Conditions	Yield
With hydrogenchloride In 1,4-dioxane at 20℃; for 1h;

: 105310-27-8
trans-2-aminomethyl-1-phenyl-N,N-diethylcyclopropanecarboxamide

: 105310-47-2
trans-2-aminomethyl-1-phenyl-N,N-diethylcyclopropanecarboxamide hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In 1,4-dioxane at 20℃; for 1h;

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Specification

The (E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride, with its CAS registry number 105310-47-2, has the IUPAC name of [(1R,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methylazanium chloride.

The characteristics of (E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride are as below: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -1.52; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 20.31; (13)Flash Point: 191.5 °C; (14)Enthalpy of Vaporization: 64.29 kJ/mol; (15)Boiling Point: 393 °C at 760 mmHg; (16)Vapour Pressure: 2.19E-06 mmHg at 25°C; (17)Exact Mass: 282.149891; (18)MonoIsotopic Mass: 282.149891; (19)Topological Polar Surface Area: 48; (20)Heavy Atom Count: 19; (21)Complexity: 295.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCN(CC)C(=O)C1(CC1C[NH3+])C2=CC=CC=C2.[Cl-]
(2)Isomeric SMILES: CCN(CC)C(=O)[C@@]1(C[C@H]1C[NH3+])C2=CC=CC=C2.[Cl-]
(3)InChI: InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15-;/m0./s1
(4)InChIKey: XNCDYJFPRPDERF-SLHAJLBXSA-N