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Molecule
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
Identifiers
CAS Registry Number
57678-46-3
SMILES
CN(C)c1cccc(CN)c1
InChI Key
SJIFOHPZHHKGLQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,7,10H2,1-2H3
Names and Synonyms
- 3-(Dimethylamino)Benzenemethanamine Systematic Name
- Benzenemethanamine, 3-(dimethylamino)- Synonym
- 3-(Dimethylamino)benzenemethanamine Synonym
- 3-(Dimethylamino)benzylamine Synonym
- N-[3-(Aminomethyl)phenyl]-N,N-dimethylamine Synonym
- (3-Aminomethylphenyl)dimethylamine Synonym
- 3-(Aminomethyl)-N,N-dimethylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.23 g/mol | CAS Common Chemistry |
| 150.22499999999997 g/mol | RDKit | |
| 150.225 g/mol | RDKit | |
| 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 |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.2113 | RDKit |
| Molar Refractivity | 48.660400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 150.115698448 g/mol | RDKit |
| Boiling Point | 134-135 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 150.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2.
