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Molecule
4-Aminobenzylamine
CAS: 4403-71-8 · C7H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4403-71-8
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
4403-71-8
SMILES
NCc1ccc(N)cc1
InChI Key
BFWYZZPDZZGSLJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
Names and Synonyms
- 4-Aminobenzylamine Synonym
- Benzenemethanamine, 4-amino- Synonym
- Toluene-α,4-diamine Synonym
- 4-Aminobenzenemethanamine Synonym
- 4-Aminobenzylamine Synonym
- p-Aminobenzylamine Synonym
- p-(Aminomethyl)aniline Synonym
- 4-(Aminomethyl)aniline Synonym
- 4-Aminomethylphenylamine 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=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BFWYZZPDZZGSLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | 4-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 | 0.7275 | 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 |
| Boiling Point | 142-143 °C @ 10 Torr | CAS Common Chemistry |
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.
