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Molecule
N-Methyl-4-Pyridineethanamine
CAS: 55496-55-4 · C8H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55496-55-4
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
55496-55-4
SMILES
CNCCc1ccncc1
InChI Key
QZBUGNURVLWJPK-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-9-5-2-8-3-6-10-7-4-8/h3-4,6-7,9H,2,5H2,1H3
Names and Synonyms
- N-Methyl-4-Pyridineethanamine Common Name
- 4-Pyridineethanamine, N-methyl- Synonym
- Pyridine, 4-(2-methylaminoethyl)- Synonym
- N-Methyl-4-pyridineethanamine Synonym
- 4-(β-Methylaminoethyl)pyridine Synonym
- N-Methyl-2-(4-pyridyl)ethanamine Synonym
- 4-[2-(Methylamino)ethyl]pyridine Synonym
- Methyl[2-(pyridin-4-yl)ethyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-9-5-2-8-3-6-10-7-4-8/h3-4,6-7,9H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZBUGNURVLWJPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-4-pyridineethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 0.8434999999999999 | RDKit |
| 0.8435 | RDKit | |
| Molar Refractivity | 41.86770000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 136.100048384 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 |
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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 = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
