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N-Methylphenethylamine
CAS: 589-08-2 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-08-2
Molecular Formula:
C9H13N
Molecular Weight:
135.20999999999998 g/mol
Names and Synonyms:
N-Methylphenethylamine
N-Methyl-2-phenylethan-1-amine
N-Phenethyl-N-methylamine
[2-(Methylamino)ethyl]benzene
N-Methyl-2-phenylethanamine
(2-Phenylethyl)methylamine
NSC 113957
N-Phenethylmethylamine
N-Methyl-N-phenethylamine
N-Methyl-2-phenethylamine
N-(Phenylethyl)methylamine
N-Methyl-2-phenylethylamine
N-Methyl-N-(2-phenylethyl)amine
N-Methyl-β-phenethylamine
N-Methyl-β-phenylethylamine
N-Methylphenethylamine
N-Methylbenzeneethanamine
Phenethylamine, N-methyl-
Benzeneethanamine, N-methyl-
Identifiers:
SMILES:
CNCCc1ccccc1
InChI:
InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
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 | 135.20999999999998 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 | 3 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 | 1.4485 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Methylphenethylamine None | Legacy Database |
| cas-boiling-point | 206 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)CCNC None | Legacy Database |
| cas-density | 0.934 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SASNBVQSOZSTPD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Methylbenzeneethanamine None | Legacy Database |
| wikipedia-name | N-Methylphenethylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.072700000000026 | RDKit |
