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3-Amino-N-Methylbenzenemethanamine
CAS: 18759-96-1 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18759-96-1
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
3-Amino-N-Methylbenzenemethanamine
Benzenemethanamine, 3-amino-N-methyl-
Toluene-α,3-diamine, N-methyl-
3-Amino-N-methylbenzenemethanamine
Methyl(3-aminobenzyl)amine
3-Amino-N-methylbenzylamine
N-Methyl-m-aminobenzylamine
N-Methyltoluene-α,3-diamine
(3-Aminobenzyl)methylamine
3-[(Methylamino)methyl]aniline
N-Methyl-3-aminobenzylamine
3-Methylaminomethyl-phenylamine
Identifiers:
SMILES:
CNCc1cccc(N)c1
InChI:
InChI=1S/C8H12N2/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6,9H2,1H3
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 | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.100048384 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 |
| Molar Refractivity | 43.61810000000002 | RDKit |
