3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
3.1077 0.3677 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 -0.3632 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0341 0.3370 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0357 -0.3745 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 0.4524 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 -0.3840 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 -0.4433 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 0.4577 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 -0.4740 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3043 0.4683 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 0.3529 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 -0.3695 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8465 -0.5097 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8554 0.4824 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 1.1104 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6683 1.0969 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -1.0453 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 -1.0333 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 -1.0965 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 -1.0808 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 1.1184 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 1.0944 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 -1.1306 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 -1.1143 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 1.1290 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 1.1042 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.9691 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 -0.9608 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5980 1.0128 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5828 1.0037 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5931 -1.0252 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 -1.0247 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -1.1647 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8736 -1.1448 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8659 1.1329 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8870 1.1216 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8671 -0.2481 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0536 0.9309 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8736 0.2038 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0494 -0.9645 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N'-bis(3-aminopropyl)butane-1,4-diamine
4.2 InChI
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
4.3 InChIKey
PFNFFQXMRSDOHW-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCNCCCN)CNCCCN
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)
