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4-Methylphenethylamine
CAS: 3261-62-9 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3261-62-9
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
4-Methylphenethylamine
Benzeneethanamine, 4-methyl-
Phenethylamine, p-methyl-
4-Methylbenzeneethanamine
p-Methylphenethylamine
p-Methyl-β-phenylethylamine
2-(p-Tolyl)ethylamine
p-Methyl-2-phenylethylamine
2-(4-Methylphenyl)ethylamine
4-Methylphenethylamine
NSC 30278
2-(4-Tolyl)ethylamine
2-(p-Tolyl)ethanamine
2-(4-Methylphenyl)ethanamine
4-Methylphenylethylamine
2-(4-Methylphenyl)ethan-1-amine
Identifiers:
SMILES:
Cc1ccc(CCN)cc1
InChI:
InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
Key Properties
Boiling Point
214 °C
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 |
| 135.21000000000004 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylphenethylamine | CAS Common Chemistry |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | NCCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKJXAQYPOTYDLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(p-Tolyl)ethylamine | CAS Common Chemistry |
| 4-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 |
