3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 22 0 1 0 0 0 0 0999 V2000
3.5185 0.8670 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2915 -0.1175 -0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2793 0.1433 0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 -1.2503 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 -0.0261 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 1.2203 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 -1.1869 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 1.3061 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 -1.1011 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 0.1454 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 0.1876 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 0.3427 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -1.9603 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -1.6834 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 0.6338 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 1.8711 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 2.1308 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 -2.1729 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 2.2765 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 -2.0049 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 0.2120 0.4858 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 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S)-2-phenylcyclopropan-1-amine
4.2 InChI
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
4.3 InChIKey
AELCINSCMGFISI-DTWKUNHWSA-N
4.4 Canonical SMILES
C1C(C1N)C2=CC=CC=C2
4.5 Isomeric SMILES
C1[C@H]([C@@H]1N)C2=CC=CC=C2
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)