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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 Weight:
185.23 g/mol
Names and Synonyms:
3-(2-Methyl-4-Pyrimidinyl)Benzenamine
3-(2-Methylpyrimidin-4-yl)aniline
3-(2-Methyl-4-pyrimidinyl)aniline
3-(2-Methyl-4-pyrimidinyl)benzenamine
(3-(2-Methylpyrimidin-4-yl)phenyl)amine
4-(3-Aminophenyl)-2-methylpyrimidine
Benzenamine, 3-(2-methyl-4-pyrimidinyl)-
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 185.23 g/mol | RDKit |
| Exact | Exact Molecular Weight | 185.095297352 g/mol | RDKit |
| Heavy | Heavy Atom Count | 14 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 51.8 Ų | RDKit |
| Physical Properties | LogP | 2.03422 | RDKit |
| molecular_mass | 185.23 g/mol | Legacy Database | |
| cas-canonical-smile | N=1C=CC(=NC1C)C=2C=CC=C(N)C2 | Legacy Database | |
| cas-inchi | InChI=1S/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DMWKPJRZFGLSAX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-(2-Methyl-4-pyrimidinyl)benzenamine | Legacy Database | |
| Molar | Molar Refractivity | 56.61740000000002 | RDKit |
