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N-Methylbenzylamine
CAS: 103-67-3 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-67-3
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999995 g/mol
Names and Synonyms:
N-Methylbenzylamine
Benzenemethanamine, N-methyl-
Benzylamine, N-methyl-
N-Methylbenzenemethanamine
N-Benzylmethylamine
N-Methylbenzylamine
Benzylmethylamine
N-Benzyl-N-methylamine
N-(Phenylmethyl)methylamine
N-Methyl-N-benzylamine
N-Methyl-N-(phenylmethyl)amine
NSC 8059
N-Methyl-1-phenylmethanamine
N-Benzylmethanamine
Identifiers:
SMILES:
CNCc1ccccc1
InChI:
InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
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 | 121.18299999999995 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.406 | RDKit |
| molecular_mass | 121.18 g/mol | Legacy Database |
| cas-boiling-point | 180.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)CNC None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RIWRFSMVIUAEBX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 59.60 °C None | Legacy Database |
| cas-name | N-Methylbenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.205700000000014 | RDKit |
