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Molecule
3-Methylbenzylamine
CAS: 100-81-2 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-81-2
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
100-81-2
SMILES
Cc1cccc(CN)c1
InChI Key
RGXUCUWVGKLACF-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
Names and Synonyms
- 3-Methylbenzylamine Systematic Name
- Benzenemethanamine, 3-methyl- Synonym
- Benzylamine, m-methyl- Synonym
- 3-Methylbenzenemethanamine Synonym
- m-Methylbenzylamine Synonym
- 3-Methylbenzylamine Synonym
- m-Xylylamine Synonym
- [(3-Methylphenyl)methyl]amine Synonym
- 3-Methylbezyl amine Synonym
- m-Tolylmethanamine Synonym
- (3-Methylphenyl)methanamine Synonym
- 1-(3-Methylphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.183 g/mol | RDKit | |
| Boiling Point | 203.5 °C | CAS Common Chemistry |
| Canonical SMILES | NCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGXUCUWVGKLACF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C | CAS Common Chemistry |
| Name | 3-Methylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.4537200000000001 | RDKit |
| 1.4537 | RDKit | |
| Molar Refractivity | 39.0704 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
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 = 121.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
