3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.0047 -2.9525 -0.6716 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -0.6918 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -0.0135 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -0.0175 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 1.3752 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 1.3712 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -2.1721 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 2.0496 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -0.6870 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 -0.6952 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 2.0529 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 2.0446 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 0.0009 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -0.0114 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 1.3691 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 1.3567 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 -4.3793 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 -2.4539 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -2.4586 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 3.1216 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 -1.7549 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -1.7631 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 3.1228 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 3.1144 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.7341 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -0.5323 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 -0.5478 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 1.9051 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 1.8895 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 -4.9409 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -4.6834 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -4.6630 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-anthracen-9-yl-N-methylmethanamine
4.2 InChI
InChI=1S/C16H15N/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10,17H,11H2,1H3
4.3 InChIKey
WRVHTDZJMNUGQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCC1=C2C=CC=CC2=CC3=CC=CC=C31
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)