3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
2.3630 -0.1189 1.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -1.0902 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 0.4228 0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2402 0.1964 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -0.1801 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 1.2869 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 1.0414 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 -1.2897 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -0.2687 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 1.5008 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 0.2186 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -1.2713 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 0.0616 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 2.3071 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 0.3693 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 0.0756 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 1.8693 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 -2.3289 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 -0.4837 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S)-1-pyridin-2-ylethanamine
4.2 InChI
InChI=1S/C7H10N2/c1-6(8)7-4-2-3-5-9-7/h2-6H,8H2,1H3/t6-/m0/s1
4.3 InChIKey
PDNHLCRMUIGNBV-LURJTMIESA-N
4.4 Canonical SMILES
CC(C1=CC=CC=N1)N
4.5 Isomeric SMILES
C[C@@H](C1=CC=CC=N1)N
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)