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Molecule
3,4-Dimethylbenzenemethanamine
CAS: 102-48-7 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-48-7
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
102-48-7
SMILES
Cc1ccc(CN)cc1C
InChI Key
PXNRCZQMDSDSHJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3
Names and Synonyms
- 3,4-Dimethylbenzenemethanamine Systematic Name
- Benzenemethanamine, 3,4-dimethyl- Synonym
- Benzylamine, 3,4-dimethyl- Synonym
- 3,4-Dimethylbenzenemethanamine Synonym
- 3,4-Dimethylbenzylamine Synonym
- ((3,4-Dimethylphenyl)methyl)amine Synonym
- (3,4-Dimethylphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | NCC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXNRCZQMDSDSHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
