3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
0.4617 -4.2443 0.3979 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 0.3991 0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 -2.2888 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.3137 -0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 0.2925 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 0.4356 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 0.6924 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 0.5959 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 -0.0048 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 1.0202 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 1.2614 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 1.2770 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -1.7141 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 1.4409 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 0.5310 2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 1.0980 -3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 0.9827 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 1.0530 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -2.5139 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 0.2973 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 1.6374 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 -0.3140 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -0.8959 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 1.1567 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 2.3031 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 1.6118 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 1.8969 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 1.2316 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 -0.4910 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 0.7344 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 1.4294 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 0.7392 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 1.9738 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9632 1.4473 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 1.3984 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 -0.0927 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 1.7201 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 1.2385 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9432 0.0174 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -2.2044 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -2.4130 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
4.2 InChI
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3
4.3 InChIKey
KZNDFYDURHAESM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(COC(C)C)C(=O)CCl)C
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)
