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Bis(4-Methoxybenzyl)Amine
CAS: 17061-62-0 | C16H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17061-62-0
Molecular Formula:
C16H19NO2
Molecular Mass:
257.33 g/mol
Names and Synonyms:
Bis(4-Methoxybenzyl)Amine
Benzenemethanamine, 4-methoxy-N-[(4-methoxyphenyl)methyl]-
Dibenzylamine, 4,4′-dimethoxy-
4-Methoxy-N-[(4-methoxyphenyl)methyl]benzenemethanamine
Bis(4-methoxybenzyl)amine
N,N-Bis(4-methoxybenzyl)amine
N-(4-Methoxybenzyl)-1-(4-methoxyphenyl)methanamine
1-(4-Methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
Identifiers:
SMILES:
COc1ccc(CNCc2ccc(OC)cc2)cc1
InChI:
InChI=1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3
Key Properties
Boiling Point
225-230 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
35-37 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.33 g/mol | CAS Common Chemistry |
| 257.333 g/mol | RDKit | |
| 257.141578848 g/mol | RDKit | |
| Boiling Point | 225-230 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)CNCC2=CC=C(OC)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HBKPDEWGANZHJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-37 °C | CAS Common Chemistry |
| Name | Bis(4-methoxybenzyl)amine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.49 Ų | RDKit |
| LogP | 2.9936000000000016 | RDKit |
| Molar Refractivity | 76.53170000000006 | RDKit |
