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3-(4-Methyl-1-Piperazinyl)Benzenemethanamine
CAS: 672325-37-0 | C12H19N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
672325-37-0
Molecular Formula:
C12H19N3
Molecular Mass:
205.31 g/mol
Names and Synonyms:
3-(4-Methyl-1-Piperazinyl)Benzenemethanamine
Benzenemethanamine, 3-(4-methyl-1-piperazinyl)-
3-(4-Methyl-1-piperazinyl)benzenemethanamine
3-(4-Methylpiperazin-1-yl)benzylamine
1-[3-(4-Methylpiperazin-1-yl)phenyl]methanamine
[3-(4-Methylpiperazin-1-yl)phenyl]methanamine
Identifiers:
SMILES:
CN1CCN(c2cccc(CN)c2)CC1
InChI:
InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
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 | 205.31 g/mol | CAS Common Chemistry |
| 205.30499999999992 g/mol | RDKit | |
| 205.15789760799998 g/mol | RDKit | |
| Canonical SMILES | NCC=1C=CC=C(C1)N2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKTLTRIKVYJVOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4-Methyl-1-piperazinyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.5 Ų | RDKit |
| LogP | 0.8971000000000001 | RDKit |
| Molar Refractivity | 64.04340000000003 | RDKit |
