3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.9046 0.0338 -1.2537 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 -1.9214 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -1.2706 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3145 1.4759 -0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 2.1692 0.9148 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -0.6088 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.4520 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 -1.4319 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.1250 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 -0.4504 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -0.1103 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 -1.7492 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 -2.5730 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 1.0740 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 -2.7313 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 2.4839 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 1.0021 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 -1.2351 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6907 1.0880 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5602 2.1138 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 -1.1933 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 -0.0301 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 3.5377 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 -0.0059 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 0.9148 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 0.4337 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -2.1457 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 -3.3455 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 1.9199 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -3.6250 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 2.0248 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 2.9693 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 1.0337 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -2.1592 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2809 1.9950 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 3.0221 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 -2.0717 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 4.0496 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2350 3.0956 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1714 4.2919 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 -2.7676 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 14 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol
4.2 InChI
InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
4.3 InChIKey
VRXFDHAGFYWGHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)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)
