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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
Names and Synonyms:
Procarbazine
Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazinyl)methyl]-
p-Toluamide, N-isopropyl-α-(2-methylhydrazino)-
Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-
N-(1-Methylethyl)-4-[(2-methylhydrazinyl)methyl]benzamide
N-Isopropyl-α-(2-methylhydrazino)-p-toluamide
4-[(2-Methylhydrazino)methyl]-N-isopropylbenzamide
1-Methyl-2-[p-(isopropylcarbamoyl)benzyl]hydrazine
MIH
Procarbazine
p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide
CB 400-497
Ibenzmethyzine
Identifiers:
SMILES:
CNNCc1ccc(C(=O)NC(C)C)cc1
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)
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 | 221.30 g/mol | CAS Common Chemistry |
| 221.304 g/mol | RDKit | |
| 221.152812228 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 |
| Molar Refractivity | 64.94360000000003 | RDKit |
