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Molecule
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
Identifiers
CAS Registry Number
3261-62-9
SMILES
Cc1ccc(CCN)cc1
InChI Key
VKJXAQYPOTYDLO-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
Names and Synonyms
- 4-Methylphenethylamine Systematic Name
- Benzeneethanamine, 4-methyl- Synonym
- Phenethylamine, p-methyl- Synonym
- 4-Methylbenzeneethanamine Synonym
- p-Methylphenethylamine Synonym
- p-Methyl-β-phenylethylamine Synonym
- 2-(p-Tolyl)ethylamine Synonym
- p-Methyl-2-phenylethylamine Synonym
- 2-(4-Methylphenyl)ethylamine Synonym
- 4-Methylphenethylamine Synonym
- NSC 30278 Synonym
- 2-(4-Tolyl)ethylamine Synonym
- 2-(p-Tolyl)ethanamine Synonym
- 2-(4-Methylphenyl)ethanamine Synonym
- 4-Methylphenylethylamine Synonym
- 2-(4-Methylphenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.21000000000004 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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
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.
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.
