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4-Amino-N-Methylbenzenemethanamine
CAS: 38020-69-8 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38020-69-8
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999998 g/mol
Names and Synonyms:
4-Amino-N-Methylbenzenemethanamine
Benzenemethanamine, 4-amino-N-methyl-
4-Amino-N-methylbenzenemethanamine
Methyl(4-aminobenzyl)amine
p-Aminobenzyl-N-methylamine
(4-Amino-benzyl)-methyl-amine
Identifiers:
SMILES:
CNCc1ccc(N)cc1
InChI:
InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9882000000000002 | RDKit |
| molecular_mass | 136.20 g/mol | Legacy Database |
| cas-canonical-smile | NC1=CC=C(C=C1)CNC None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FTAMTADBFJSWRE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-N-methylbenzenemethanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.61810000000002 | RDKit |
