Back to Search
Molecule
Aminophylline
CAS: 317-34-0 · C9H16N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 317-34-0
- Molecular Formula
- C9H16N6O2
- Molecular Mass
- 240.27 g/mol
Identifiers
CAS Registry Number
317-34-0
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O.NCCN
InChI Key
LHRHXWBJUQKYEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2
Names and Synonyms
- Aminophylline Common Name
- 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1) Synonym
- Theophylline, compd. with ethylenediamine (2:1) Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1) Synonym
- Ethylenediamine, compd. with theophylline (1:2) Synonym
- 1,2-Ethanediamine, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:2) Synonym
- Aminocardol Synonym
- Aminophylline Synonym
- Ammophyllin Synonym
- Cardophyllin Synonym
- Carena Synonym
- Diaphylline Synonym
- Diophllin Synonym
- Dobo Synonym
- Dura-Tab S.M. Aminophylline Synonym
- Euphyllin Synonym
- Euphylline Synonym
- Eurphyllin Synonym
- Genophyllin Synonym
- Inophylline Synonym
- Lasodex Synonym
- Linampheta Synonym
- Metaphylline Synonym
- Methophylline Synonym
- Neophyiline Synonym
- Rectalad-aminophylline Synonym
- Theolamine Synonym
- Theophyllamine Synonym
- Aminophyllin Synonym
- Tefamin Synonym
- Theophylline compd. with ethylenediamine Synonym
- Somophyllin O Synonym
- Metaphyllin Synonym
- Cardiofilina Synonym
- Cardophylin Synonym
- Phylcardin Synonym
- Cardiomin Synonym
- Grifomin Synonym
- Minaphil Synonym
- Peterphyllin Synonym
- Stenovasan Synonym
- Phyllindon Synonym
- Theophyllaminum Synonym
- Euufillin Synonym
- Norofilina Synonym
- Vasofilina Synonym
- Diuxanthine Synonym
- Theolone Synonym
- Ethophylline Synonym
- Theophyldine Synonym
- Miofilin Synonym
- Carine Synonym
- Syntophyllin Synonym
- Aminofilina Synonym
- Phyllocontin Synonym
- Cidophylline Synonym
- Teofyllamin Synonym
- Novphyllin Synonym
- Novophyllin Synonym
- Aminodur Synonym
- Minaphol Synonym
- Diophyllin Synonym
- Euphyllin CR Synonym
- Somophyllin Synonym
- Pylcardin Synonym
- Theomin Synonym
- Pecram Synonym
- Theodrox Synonym
- Euphyllin CR N 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.27 g/mol | CAS Common Chemistry |
| 240.26699999999994 g/mol | RDKit | |
| 240.267 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC=NC2N(C(=O)N1C)C.NCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LHRHXWBJUQKYEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aminophylline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.72 Ų | RDKit |
| 134.54 Ų | chempirical lib | |
| LogP | -2.1358999999999986 | RDKit |
| -2.1359 | RDKit | |
| Molar Refractivity | 64.68450000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 240.133473752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 240.27 g/mol. Edit any field — others recompute live.
