3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.0254 0.4035 0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 3.9643 -1.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 -2.2544 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -1.0847 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 -0.6779 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 0.3509 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 -1.9101 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -0.3559 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 1.7418 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 2.1975 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 -0.5634 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 1.0231 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 -2.9535 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -0.3788 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 3.6069 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -1.5972 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 0.9943 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -2.7994 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 0.2930 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 -2.8493 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -2.9026 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 -0.3934 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -1.4691 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 1.7877 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 2.5036 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 1.5101 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 2.1625 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 0.3320 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 1.5599 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -3.9080 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -0.9251 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 4.3366 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 3.6649 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 -1.4595 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 1.5154 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -3.6142 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3032 0.2663 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 3.9364 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 4.9268 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-amine
4.2 InChI
InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2
4.3 InChIKey
XJWJQDZWUYUIEM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN
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)
