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Molecule
Cumylamine
CAS: 585-32-0 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-32-0
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
585-32-0
SMILES
CC(C)(N)c1ccccc1
InChI Key
KDFDOINBXBEOLZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,10H2,1-2H3
Names and Synonyms
- Cumylamine Common Name
- Cumylamine Synonym
- Benzenemethanamine, α,α-dimethyl- Synonym
- Benzylamine, α,α-dimethyl- Synonym
- α,α-Dimethylbenzenemethanamine Synonym
- α,α-Dimethylbenzylamine Synonym
- (2-Phenyl-2-propyl)amine Synonym
- 2-Amino-2-phenylpropane Synonym
- 1-Phenylisopropylamine Synonym
- 1-Methyl-1-phenylethylamine Synonym
- NSC 66156 Synonym
- 2-Phenyl-2-propanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Boiling Point | 196.5 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDFDOINBXBEOLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-131 °C | CAS Common Chemistry |
| Name | Cumylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.8804 | RDKit |
| Molar Refractivity | 43.65540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
