3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-5.8225 -0.7507 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9947 -3.0822 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 -0.3993 -1.3526 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5099 -0.9082 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 -0.5298 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6890 0.9791 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3178 -0.2941 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 -2.4486 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 0.9324 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.7056 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1703 -0.3306 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 1.2439 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 2.0049 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6741 -0.0487 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 1.7362 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4814 -1.3486 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5365 1.3145 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 1.4211 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 1.5620 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 1.6688 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9841 -1.0696 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7890 -2.3580 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -0.9441 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -1.0246 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 1.4304 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 1.4984 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2760 0.8003 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 -0.5840 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 -2.8601 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7170 -2.7460 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 1.4910 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 1.5785 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 0.1170 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 0.0917 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9035 -0.8625 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 -0.9997 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 2.5740 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 2.6488 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9350 0.5243 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9343 0.5708 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0571 -0.7144 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 0.6187 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2333 -1.9561 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2035 -1.9330 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0605 1.1756 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 1.3660 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 1.6128 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 1.8032 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2347 -0.4487 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2720 -0.5068 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 -0.3384 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 -2.6950 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5850 -2.9902 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8605 -2.1353 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5484 -2.9279 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 51 1 0 0 0 0
2 8 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
4.2 InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
4.3 InChIKey
KKGQTZUTZRNORY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
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)
