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3-(Dimethylamino)Benzenemethanamine
CAS: 57678-46-3 | C9H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57678-46-3
Molecular Formula:
C9H14N2
Molecular Mass:
150.23 g/mol
Names and Synonyms:
3-(Dimethylamino)Benzenemethanamine
Benzenemethanamine, 3-(dimethylamino)-
3-(Dimethylamino)benzenemethanamine
3-(Dimethylamino)benzylamine
N-[3-(Aminomethyl)phenyl]-N,N-dimethylamine
(3-Aminomethylphenyl)dimethylamine
3-(Aminomethyl)-N,N-dimethylaniline
Identifiers:
SMILES:
CN(C)c1cccc(CN)c1
InChI:
InChI=1S/C9H14N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,7,10H2,1-2H3
Key Properties
Boiling Point
134-135 °C @ Press: 10 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.23 g/mol | CAS Common Chemistry |
| 150.22499999999997 g/mol | RDKit | |
| 150.115698448 g/mol | RDKit | |
| Boiling Point | 134-135 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | NCC=1C=CC=C(C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,7,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJIFOHPZHHKGLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Dimethylamino)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 1.2113 | RDKit |
| Molar Refractivity | 48.660400000000024 | RDKit |
