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Molecule
1,3,3-Trimethyl-2-Methyleneindoline
CAS: 118-12-7 · C12H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-12-7
- Molecular Formula
- C12H15N
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
118-12-7
SMILES
C=C1N(C)c2ccccc2C1(C)C
InChI Key
ZTUKGBOUHWYFGC-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3
Names and Synonyms
- 1,3,3-Trimethyl-2-Methyleneindoline Synonym
- 1H-Indole, 2,3-dihydro-1,3,3-trimethyl-2-methylene- Synonym
- Indoline, 1,3,3-trimethyl-2-methylene- Synonym
- 2,3-Dihydro-1,3,3-trimethyl-2-methylene-1H-indole Synonym
- Fischer base Synonym
- Fischer's base Synonym
- 1,3,3-Trimethyl-2-methyleneindoline Synonym
- 1,3,3-Trimethyl-2-methylene-2,3-dihydroindole Synonym
- 2-Methylene-1,3,3-trimethylindoline Synonym
- 1,2-Dihydro-1,3,3-trimethyl-2-methyleneindole Synonym
- 2,3-Dihydro-1,3,3-trimethyl-2-methyleneindole Synonym
- 1,3-Dihydro-1,3,3-trimethyl-2-methyleneindoline Synonym
- Fischer's methylene base Synonym
- NSC 66176 Synonym
- 1,3,3-Trimethyl-2-methylene indolenine Synonym
- 1,3,3-Trimethyl-2-methylidene-2,3-dihydro-1H-indole Synonym
- 1,3,3-Trimethyl-2-methylideneindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25899999999996 g/mol | RDKit | |
| 173.259 g/mol | RDKit | |
| Canonical SMILES | C=C1N(C=2C=CC=CC2C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTUKGBOUHWYFGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,3-Trimethyl-2-methyleneindoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.9277000000000015 | RDKit |
| 2.9277 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 57.01100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 173.12044948 g/mol | RDKit |
| Boiling Point | 80 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 173.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N.
