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3-(2-Methyl-4-Pyrimidinyl)Benzenamine
CAS: 175201-90-8 | C11H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175201-90-8
Molecular Formula:
C11H11N3
Molecular Mass:
185.23 g/mol
Names and Synonyms:
3-(2-Methyl-4-Pyrimidinyl)Benzenamine
Benzenamine, 3-(2-methyl-4-pyrimidinyl)-
3-(2-Methyl-4-pyrimidinyl)benzenamine
4-(3-Aminophenyl)-2-methylpyrimidine
(3-(2-Methylpyrimidin-4-yl)phenyl)amine
3-(2-Methylpyrimidin-4-yl)aniline
3-(2-Methyl-4-pyrimidinyl)aniline
Identifiers:
SMILES:
Cc1nccc(-c2cccc(N)c2)n1
InChI:
InChI=1S/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
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 | 185.23 g/mol | CAS Common Chemistry |
| 185.095297352 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=NC1C)C=2C=CC=C(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMWKPJRZFGLSAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Methyl-4-pyrimidinyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| LogP | 2.03422 | RDKit |
| Molar Refractivity | 56.61740000000002 | RDKit |
