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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 Weight:
135.20999999999998 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.49622 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-boiling-point | 227 °C @ Press: 758 Torr None | Legacy Database |
| cas-canonical-smile | NCCC=1C=CC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OWOUKRYOZIZVFK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methylphenethylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.93740000000002 | RDKit |
