3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
6.1256 -0.0046 -0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 -1.1374 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4563 -0.1500 0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 0.5546 -0.1814 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3024 0.0454 -0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1527 -0.0909 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 0.0011 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5967 2.0076 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 -1.3298 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 -0.0060 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 -0.0009 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 -0.6844 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 2.6939 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7206 -1.2090 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 1.2059 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0928 -1.2101 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 1.2049 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8315 -0.6120 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 -0.0033 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -1.2751 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 0.6435 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 0.3545 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -1.1597 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 0.8604 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -0.8818 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 2.3803 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 2.3361 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -1.2955 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -1.6594 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 -2.1084 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 -0.4957 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 1.0339 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -0.1976 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -1.7408 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 2.6783 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 2.2667 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 3.7519 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 -2.1558 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 2.1538 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -2.1836 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 2.1481 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4049 -1.0935 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 -1.8701 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 -1.8134 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8183 -1.0880 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoic acid
4.2 InChI
InChI=1S/C16H25NO3/c1-4-17(11-5-6-16(18)19)13(2)12-14-7-9-15(20-3)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,18,19)
4.3 InChIKey
UZUWRVLVHOYTNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCC(=O)O)C(C)CC1=CC=C(C=C1)OC
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)
