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Molecule
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
Identifiers
CAS Registry Number
99614-70-7
SMILES
CN(C)CC1CCc2c(c3ccccc3n2C)C1=O.Cl
InChI Key
GFQLILQFQHMEPF-UHFFFAOYSA-N
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
Names and Synonyms
- 4H-Carbazol-4-One, 3-[(Dimethylamino)Methyl]-1,2,3,9-Tetrahydro-9-Methyl-, Hydrochloride (1:1) Systematic Name
- 4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, hydrochloride (1:1) Synonym
- 4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, monohydrochloride Synonym
- 3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.81 g/mol | CAS Common Chemistry |
| 292.807 g/mol | chempirical lib | |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.240000000000002 Ų | RDKit |
| 25.24 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 2.906800000000002 | RDKit |
| 2.9068 | RDKit | |
| Molar Refractivity | 84.86250000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 292.13424097200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 292.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H21ClN2O.
