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3-Methylbenzylamine
CAS: 100-81-2 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-81-2
Molecular Formula:
C8H11N
Molecular Weight:
121.183 g/mol
Names and Synonyms:
3-Methylbenzylamine
1-(3-Methylphenyl)methanamine
m-Xylylamine
3-Methylbenzylamine
3-Methylbenzenemethanamine
m-Tolylmethanamine
3-Methylbezyl amine
m-Methylbenzylamine
(3-Methylphenyl)methanamine
Benzenemethanamine, 3-methyl-
[(3-Methylphenyl)methyl]amine
Benzylamine, m-methyl-
Identifiers:
SMILES:
Cc1cccc(CN)c1
InChI:
InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
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 |
|---|
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 | 121.183 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 1.4537200000000001 | RDKit |
| molecular_mass | 121.18 g/mol | Legacy Database |
| cas-boiling-point | 203.5 °C None | Legacy Database |
| cas-canonical-smile | NCC=1C=CC=C(C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RGXUCUWVGKLACF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 201 °C None | Legacy Database |
| cas-name | 3-Methylbenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.0704 | RDKit |
