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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 Weight:
122.17099999999998 g/mol
Names and Synonyms:
3-Aminobenzylamine
Benzenemethanamine, 3-amino-
Toluene-α,3-diamine
3-Aminobenzenemethanamine
3-Aminobenzylamine
m-Aminobenzylamine
3-Aminomethylphenylamine
3-(Aminomethyl)aniline
Identifiers:
SMILES:
NCc1cccc(N)c1
InChI:
InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.17 g/mol | Legacy Database |
| cas-canonical-smile | NC1=CC=CC(=C1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZDBWYUOUYNQZBM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Aminobenzylamine None | Legacy Database |
| LogP | 0.7275000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.17099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.74580000000001 | RDKit |
