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Molecule
Procarbazine
CAS: 671-16-9 · C12H19N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 671-16-9
- Molecular Formula
- C12H19N3O
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
671-16-9
SMILES
CNNCc1ccc(C(=O)NC(C)C)cc1
InChI Key
CPTBDICYNRMXFX-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)
Names and Synonyms
- Procarbazine Synonym
- Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazinyl)methyl]- Synonym
- p-Toluamide, N-isopropyl-α-(2-methylhydrazino)- Synonym
- Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]- Synonym
- N-(1-Methylethyl)-4-[(2-methylhydrazinyl)methyl]benzamide Synonym
- N-Isopropyl-α-(2-methylhydrazino)-p-toluamide Synonym
- 4-[(2-Methylhydrazino)methyl]-N-isopropylbenzamide Synonym
- 1-Methyl-2-[p-(isopropylcarbamoyl)benzyl]hydrazine Synonym
- MIH Synonym
- Procarbazine Synonym
- p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide Synonym
- CB 400-497 Synonym
- Ibenzmethyzine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.304 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C)C)C1=CC=C(C=C1)CNNC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Procarbazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.16 Ų | RDKit |
| LogP | 1.0487999999999995 | RDKit |
| 1.0488 | RDKit | |
| Molar Refractivity | 64.94360000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 221.152812228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 221.30 g/mol. Edit any field — others recompute live.
