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Molecule
3-Amino-N-Methylbenzenemethanamine
CAS: 18759-96-1 · C8H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18759-96-1
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
18759-96-1
SMILES
CNCc1cccc(N)c1
InChI Key
HBLPYXIZPMDWIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6,9H2,1H3
Names and Synonyms
- 3-Amino-N-Methylbenzenemethanamine Systematic Name
- Benzenemethanamine, 3-amino-N-methyl- Synonym
- Toluene-α,3-diamine, N-methyl- Synonym
- 3-Amino-N-methylbenzenemethanamine Synonym
- Methyl(3-aminobenzyl)amine Synonym
- 3-Amino-N-methylbenzylamine Synonym
- N-Methyl-m-aminobenzylamine Synonym
- N-Methyltoluene-α,3-diamine Synonym
- (3-Aminobenzyl)methylamine Synonym
- 3-[(Methylamino)methyl]aniline Synonym
- N-Methyl-3-aminobenzylamine Synonym
- 3-Methylaminomethyl-phenylamine 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 | NC1=CC=CC(=C1)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HBLPYXIZPMDWIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-N-methylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 0.9882000000000002 | RDKit |
| 0.9882 | RDKit | |
| Molar Refractivity | 43.61810000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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.
