3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.3482 0.5910 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 2.2329 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 -2.8292 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 0.1845 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -0.6638 0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6798 1.4509 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -0.6325 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 2.2860 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 0.2091 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 1.4566 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 -2.0058 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 0.1179 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 0.3933 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 0.5261 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -4.0583 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -3.1459 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 1.1100 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 1.2427 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 1.5346 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -0.8779 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 2.1031 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.1807 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 -1.0649 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -1.4547 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 2.7069 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 3.1338 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 -0.3946 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 0.5036 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 1.1612 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 2.0668 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 -2.5807 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -1.8276 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -0.1652 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 0.0767 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 0.2643 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 -3.8258 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -4.6819 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 -4.6508 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -3.8740 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 -3.5804 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 -2.2831 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.3325 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 1.5572 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 2.3437 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
4.2 InChI
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
4.3 InChIKey
KYYIDSXMWOZKMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
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)
