Back to Search
5H-Dibenz[B,E]Azepine-6-Methanamine, 6,11-Dihydro-, (2E)-2-Butenedioate (1:1)
CAS: 127785-96-0 | C19H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127785-96-0
Molecular Formula:
C19H20N2O4
Molecular Mass:
340.38 g/mol
Names and Synonyms:
5H-Dibenz[B,E]Azepine-6-Methanamine, 6,11-Dihydro-, (2E)-2-Butenedioate (1:1)
5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1)
5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (E)-2-butenedioate (1:1)
Identifiers:
SMILES:
NCC1Nc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O
InChI:
InChI=1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
Key Properties
Melting Point
194-195 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.38 g/mol | CAS Common Chemistry |
| 340.379 g/mol | RDKit | |
| 340.14230711999994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.NCC1NC=2C=CC=CC2CC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=IUQYGXGUFNMQGL-WLHGVMLRSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C (decomp) | CAS Common Chemistry |
| Name | 5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.64999999999999 Ų | RDKit |
| LogP | 2.4145000000000003 | RDKit |
| Molar Refractivity | 95.51970000000006 | RDKit |
