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2-Methylphenethylamine
CAS: 55755-16-3 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55755-16-3
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
2-Methylphenethylamine
Benzeneethanamine, 2-methyl-
2-Methylbenzeneethanamine
2-Methylphenethylamine
2-(2-Methylphenyl)ethylamine
2-Methylphenylethylamine
(2-o-Tolylethyl)amine
2-(2-Methylphenyl)ethanamine
2-(o-Tolyl)ethanamine
2-(2-Methylphenyl)ethan-1-amine
Identifiers:
SMILES:
Cc1ccccc1CCN
InChI:
InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3
Key Properties
Boiling Point
227 °C @ Press: 758 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Boiling Point | 227 °C @ Press: 758 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.93740000000002 | RDKit |
