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2,5-Dimethylbenzenemethanamine
CAS: 93-48-1 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-48-1
Molecular Formula:
C9H13N
Molecular Weight:
135.21000000000004 g/mol
Names and Synonyms:
2,5-Dimethylbenzenemethanamine
Benzenemethanamine, 2,5-dimethyl-
Benzylamine, 2,5-dimethyl-
2,5-Dimethylbenzenemethanamine
2,5-Dimethylbenzylamine
N-[(2,5-Dimethylphenyl)methyl]amine
(2,5-Dimethylphenyl)methanamine
Identifiers:
SMILES:
Cc1ccc(C)c(CN)c1
InChI:
InChI=1S/C9H13N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6,10H2,1-2H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.21000000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.76214 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-canonical-smile | NCC1=CC(=CC=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6,10H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LUJNPFWZXIGIPS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethylbenzenemethanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.807400000000015 | RDKit |
