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Molecule
4-Amino-N,N-Dimethylbenzenemethanamine
CAS: 6406-74-2 · C9H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6406-74-2
- Molecular Formula
- C9H14N2
- Molecular Mass
- 150.23 g/mol
Identifiers
CAS Registry Number
6406-74-2
SMILES
CN(C)Cc1ccc(N)cc1
InChI Key
NNCCQALFJIMRKB-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7,10H2,1-2H3
Names and Synonyms
- 4-Amino-N,N-Dimethylbenzenemethanamine Systematic Name
- Benzenemethanamine, 4-amino-N,N-dimethyl- Synonym
- Toluene-α,4-diamine, Nα,Nα-dimethyl- Synonym
- 4-Amino-N,N-dimethylbenzenemethanamine Synonym
- N-(p-Aminobenzyl)dimethylamine Synonym
- 4-Amino-N,N-dimethylbenzylamine Synonym
- 4-(Dimethylaminomethyl)aniline Synonym
- 4-[(N,N-Dimethylamino)methyl]aniline Synonym
- NSC 207808 Synonym
- 4-(Dimethylaminomethyl)phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.23 g/mol | CAS Common Chemistry |
| 150.225 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNCCQALFJIMRKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-N,N-dimethylbenzenemethanamine | 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 | 1.3304 | RDKit |
| Molar Refractivity | 48.245400000000025 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
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| 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.
