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Molecule
Dimethocaine
CAS: 94-15-5 · C16H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-15-5
- Molecular Formula
- C16H26N2O2
- Molecular Mass
- 278.40 g/mol
Identifiers
CAS Registry Number
94-15-5
SMILES
CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
InChI Key
OWQIUQKMMPDHQQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
Names and Synonyms
- Dimethocaine Synonym
- 1-Propanol, 2-[(diethylamino)methyl]-2-methyl-, 1-(4-aminobenzoate) Synonym
- 1-Propanol, 3-(diethylamino)-2,2-dimethyl-, p-aminobenzoate (ester) Synonym
- 1-Propanol, 3-(diethylamino)-2,2-dimethyl-, 4-aminobenzoate (ester) Synonym
- 1-Propanol, 3-(diethylamino)-2,2-dimethyl-, p-amino benzoate Synonym
- Dimethocaine Synonym
- Larocaine Synonym
- NSC 68927 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.40 g/mol | CAS Common Chemistry |
| 278.39599999999996 g/mol | RDKit | |
| 278.396 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)(C)CN(CC)CC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWQIUQKMMPDHQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethocaine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 2.7936000000000005 | RDKit |
| 2.7936 | RDKit | |
| Molar Refractivity | 82.70590000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 278.199428072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 278.40 g/mol. Edit any field — others recompute live.
