Back to Search
Molecule
Veratrylamine
CAS: 5763-61-1 · C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5763-61-1
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
5763-61-1
SMILES
COc1ccc(CN)cc1OC
InChI Key
DIVNUTGTTIRPQA-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3
Names and Synonyms
- Veratrylamine Synonym
- Benzenemethanamine, 3,4-dimethoxy- Synonym
- Veratrylamine Synonym
- 3,4-Dimethoxybenzenemethanamine Synonym
- 3,4-Dimethoxybenzylamine Synonym
- [(3,4-Dimethoxyphenyl)methyl]amine Synonym
- NSC 271740 Synonym
- (3,4-Dimethoxyphenyl)methanamine Synonym
- 1-[3,4-Bis(methyloxy)phenyl]methanamine Synonym
- 1-(3,4-Dimethoxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1224 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C1OC)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIVNUTGTTIRPQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-263 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | Veratrylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.1624999999999999 | RDKit |
| 1.1625 | RDKit | |
| Molar Refractivity | 47.437400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
| Boiling Point | 160 °C @ 14 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
Convert
Quick conversion
MW = 167.21 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO2.
1-Cyanocyclohexaneacetic Acid
CAS 133481-09-1
Azaspirodecanedione
CAS 1075-89-4
Ethanamine, 2-(2-methoxyphenoxy)-
CAS 1836-62-0
1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester
CAS 2199-51-1
1,3-Propanediol, 2-amino-1-phenyl-, (1S,2S)-
CAS 28143-91-1
Benzenemethanamine, 2,5-dimethoxy-
CAS 3275-95-4
