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Molecule
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
Identifiers
CAS Registry Number
175201-90-8
SMILES
Cc1nccc(-c2cccc(N)c2)n1
InChI Key
DMWKPJRZFGLSAX-UHFFFAOYSA-N
InChI
InChI=1S/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
Names and Synonyms
- 3-(2-Methyl-4-Pyrimidinyl)Benzenamine Systematic Name
- Benzenamine, 3-(2-methyl-4-pyrimidinyl)- Synonym
- 3-(2-Methyl-4-pyrimidinyl)benzenamine Synonym
- 4-(3-Aminophenyl)-2-methylpyrimidine Synonym
- (3-(2-Methylpyrimidin-4-yl)phenyl)amine Synonym
- 3-(2-Methylpyrimidin-4-yl)aniline Synonym
- 3-(2-Methyl-4-pyrimidinyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.23 g/mol | CAS Common Chemistry |
| 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 |
| 50.74 Ų | chempirical lib | |
| LogP | 2.03422 | RDKit |
| 2.0342 | RDKit | |
| Molar Refractivity | 56.61740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 185.095297352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 185.23 g/mol. Edit any field — others recompute live.
