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4H-Carbazol-4-One, 3-[(Dimethylamino)Methyl]-1,2,3,9-Tetrahydro-9-Methyl-, Hydrochloride (1:1)
CAS: 99614-70-7 | C16H21ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99614-70-7
Molecular Formula:
C16H21ClN2O
Molecular Mass:
292.81 g/mol
Names and Synonyms:
4H-Carbazol-4-One, 3-[(Dimethylamino)Methyl]-1,2,3,9-Tetrahydro-9-Methyl-, Hydrochloride (1:1)
4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, hydrochloride (1:1)
4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, monohydrochloride
3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride
Identifiers:
SMILES:
CN(C)CC1CCc2c(c3ccccc3n2C)C1=O.Cl
InChI:
InChI=1S/C16H20N2O.ClH/c1-17(2)10-11-8-9-14-15(16(11)19)12-6-4-5-7-13(12)18(14)3;/h4-7,11H,8-10H2,1-3H3;1H
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 | 292.81 g/mol | CAS Common Chemistry |
| 292.13424097200004 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1C=2C=3C=CC=CC3N(C2CCC1CN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O.ClH/c1-17(2)10-11-8-9-14-15(16(11)19)12-6-4-5-7-13(12)18(14)3;/h4-7,11H,8-10H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GFQLILQFQHMEPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.240000000000002 Ų | RDKit |
| LogP | 2.906800000000002 | RDKit |
| Molar Refractivity | 84.86250000000004 | RDKit |
