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N-Methylaniline
CAS: 100-61-8 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-61-8
Molecular Formula:
C7H9N
Molecular Weight:
107.15599999999998 g/mol
Names and Synonyms:
N-Methylaniline
N-Phenylmethylamine
N-Methylbenzenamine
Benzenamine, N-methyl-
NSC 3502
Methyl(phenyl)amine
N-Methyl-N-phenylamine
N-Monomethylaniline
(Methylamino)benzene
Aniline, N-methyl-
N-Phenyl-N-methylamine
Methylaniline
N-Methylphenylamine
N-Methylaniline
Anilinomethane
Identifiers:
SMILES:
CNc1ccccc1
InChI:
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,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 | 107.15599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7283 | RDKit |
| molecular_mass | 107.16 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Methylaniline None | Legacy Database |
| cas-boiling-point | 196.25 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)NC None | Legacy Database |
| cas-density | 0.989 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AFBPFSWMIHJQDM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -57 °C None | Legacy Database |
| cas-name | N-Methylaniline None | Legacy Database |
| wikipedia-name | N-Methylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.98870000000001 | RDKit |
