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Molecule
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 Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
38020-69-8
SMILES
CNCc1ccc(N)cc1
InChI Key
FTAMTADBFJSWRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
Names and Synonyms
- 4-Amino-N-Methylbenzenemethanamine Synonym
- Benzenemethanamine, 4-amino-N-methyl- Synonym
- 4-Amino-N-methylbenzenemethanamine Synonym
- Methyl(4-aminobenzyl)amine Synonym
- p-Aminobenzyl-N-methylamine Synonym
- (4-Amino-benzyl)-methyl-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTAMTADBFJSWRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 |
| 0.9882 | RDKit | |
| Molar Refractivity | 43.61810000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
