3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
4.0987 -2.9554 0.6034 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 2.3600 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 0.9768 -1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 -0.1528 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6576 -0.8834 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 -0.3267 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 -0.1109 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 -1.5316 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0745 0.6687 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 -0.9343 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2381 -1.6001 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 2.1058 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 0.0832 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 -0.0168 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 1.1255 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -1.2694 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7277 1.0114 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -0.2431 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -1.3836 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 3.0768 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 -0.4704 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 0.9100 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 -2.0003 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 -0.5822 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -2.1416 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 -2.0116 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1210 0.7171 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 0.2680 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 -1.5531 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5108 -2.6406 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 -1.0240 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9189 -1.2540 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 2.7428 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 2.4971 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 2.2260 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -2.1736 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 1.9047 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1893 0.5108 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0340 -1.2286 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 2.5070 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 4.0179 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 3.3037 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
4.2 InChI
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
4.3 InChIKey
TTWJBBZEZQICBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
