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Molecule
2-Methylphenethylamine
CAS: 55755-16-3 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55755-16-3
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
55755-16-3
SMILES
Cc1ccccc1CCN
InChI Key
OWOUKRYOZIZVFK-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3
Names and Synonyms
- 2-Methylphenethylamine Synonym
- Benzeneethanamine, 2-methyl- Synonym
- 2-Methylbenzeneethanamine Synonym
- 2-Methylphenethylamine Synonym
- 2-(2-Methylphenyl)ethylamine Synonym
- 2-Methylphenylethylamine Synonym
- (2-o-Tolylethyl)amine Synonym
- 2-(2-Methylphenyl)ethanamine Synonym
- 2-(o-Tolyl)ethanamine Synonym
- 2-(2-Methylphenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Canonical SMILES | NCCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWOUKRYOZIZVFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylphenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.49622 | RDKit |
| 1.4962 | RDKit | |
| Molar Refractivity | 43.93740000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
| Boiling Point | 227 °C @ 758 Torr | CAS Common Chemistry |
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
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MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
