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Molecule
3-Aminobenzylamine
CAS: 4403-70-7 · C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4403-70-7
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
4403-70-7
SMILES
NCc1cccc(N)c1
InChI Key
ZDBWYUOUYNQZBM-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2
Names and Synonyms
- 3-Aminobenzylamine Synonym
- Benzenemethanamine, 3-amino- Synonym
- Toluene-α,3-diamine Synonym
- 3-Aminobenzenemethanamine Synonym
- 3-Aminobenzylamine Synonym
- m-Aminobenzylamine Synonym
- 3-Aminomethylphenylamine Synonym
- 3-(Aminomethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999998 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDBWYUOUYNQZBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Aminobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.7275000000000003 | RDKit |
| 0.7275 | RDKit | |
| Molar Refractivity | 38.74580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 122.08439831999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
