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Molecule
5H-Dibenz[B,E]Azepine-6-Methanamine, 6,11-Dihydro-, (2E)-2-Butenedioate (1:1)
CAS: 127785-96-0 · C19H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127785-96-0
- Molecular Formula
- C19H20N2O4
- Molecular Mass
- 340.38 g/mol
Identifiers
CAS Registry Number
127785-96-0
SMILES
NCC1Nc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O
InChI Key
IUQYGXGUFNMQGL-WLHGVMLRSA-N
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+
Names and Synonyms
- 5H-Dibenz[B,E]Azepine-6-Methanamine, 6,11-Dihydro-, (2E)-2-Butenedioate (1:1) Systematic Name
- 5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1) Synonym
- 5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (E)-2-butenedioate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.38 g/mol | CAS Common Chemistry |
| 340.379 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 |
| 112.65 Ų | RDKit | |
| LogP | 2.4145000000000003 | RDKit |
| 2.4145 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 95.51970000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 340.14230711999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 340.38 g/mol. Edit any field — others recompute live.
