Back to Search
Molecule
1-Acetyl-6-Amino-3,3-Dimethylindoline
CAS: 453562-71-5 · C12H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 453562-71-5
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
453562-71-5
SMILES
CC(=O)N1CC(C)(C)c2ccc(N)cc21
InChI Key
FDFKETITWKJRNI-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O/c1-8(15)14-7-12(2,3)10-5-4-9(13)6-11(10)14/h4-6H,7,13H2,1-3H3
Names and Synonyms
- 1-Acetyl-6-Amino-3,3-Dimethylindoline Systematic Name
- 1-(6-Amino-3,3-dimethyl-2H-indol-1-yl)ethanone Synonym
- Ethanone, 1-(6-amino-2,3-dihydro-3,3-dimethyl-1H-indol-1-yl)- Synonym
- 1H-Indol-6-amine, 1-acetyl-2,3-dihydro-3,3-dimethyl- Synonym
- 1-(6-Amino-2,3-dihydro-3,3-dimethyl-1H-indol-1-yl)ethanone Synonym
- 1-Acetyl-6-amino-3,3-dimethylindoline Synonym
- 1-(6-Amino-3,3-dimethyl-2,3-dihydroindol-1-yl)ethanone Synonym
- 1-(6-Amino-3,3-dimethylindolin-1-yl)ethanone Synonym
- 1-Acetyl-3,3-dimethylindolin-6-amine Synonym
- 1-Acetyl-6-amino-3,3-dimethyl-2,3-dihydroindole Synonym
- 1-(6-Amino-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.273 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C2=CC(N)=CC=C2C(C)(C)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-8(15)14-7-12(2,3)10-5-4-9(13)6-11(10)14/h4-6H,7,13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FDFKETITWKJRNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Acetyl-6-amino-3,3-dimethylindoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.33 Ų | RDKit |
| 46.1 Ų | chempirical lib | |
| LogP | 1.9129 | RDKit |
| 2.06 | chempirical lib | |
| Molar Refractivity | 61.90740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 204.126263132 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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O.
1H-Indole-3-methanamine, 5-methoxy-N,N-dimethyl-
CAS 16620-52-3
Benzaldehyde, 4-(4-methyl-1-piperazinyl)-
CAS 27913-99-1
1H-Indole-3-ethanamine, 5-methoxy-α-methyl-
CAS 1137-04-8
N-4-Piperidinylbenzamide
CAS 33953-37-6
Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]-
CAS 119-95-9
(-)-N-Methylcytisine
CAS 486-86-2
