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Molecule
2,4-Dimethylbenzenemethanamine
CAS: 94-98-4 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-98-4
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
94-98-4
SMILES
Cc1ccc(CN)c(C)c1
InChI Key
GBSUVYGVEQDZPG-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6,10H2,1-2H3
Names and Synonyms
- 2,4-Dimethylbenzenemethanamine Synonym
- Benzenemethanamine, 2,4-dimethyl- Synonym
- Benzylamine, 2,4-dimethyl- Synonym
- 2,4-Dimethylbenzenemethanamine Synonym
- 2,4-Dimethylbenzylamine Synonym
- (2,4-Dimethylphenyl)methanamine 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 | |
| Canonical SMILES | NCC1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBSUVYGVEQDZPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.76214 | RDKit |
| 1.7621 | RDKit | |
| Molar Refractivity | 43.807400000000015 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 |
| Boiling Point | 105-115 °C @ 20 Torr | CAS Common Chemistry |
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 = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
