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Molecule
Bis(4-Methoxybenzyl)Amine
CAS: 17061-62-0 · C16H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17061-62-0
- Molecular Formula
- C16H19NO2
- Molecular Mass
- 257.33 g/mol
Identifiers
CAS Registry Number
17061-62-0
SMILES
COc1ccc(CNCc2ccc(OC)cc2)cc1
InChI Key
HBKPDEWGANZHJO-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(4-Methoxybenzyl)Amine Common Name
- Benzenemethanamine, 4-methoxy-N-[(4-methoxyphenyl)methyl]- Synonym
- Dibenzylamine, 4,4′-dimethoxy- Synonym
- 4-Methoxy-N-[(4-methoxyphenyl)methyl]benzenemethanamine Synonym
- Bis(4-methoxybenzyl)amine Synonym
- N,N-Bis(4-methoxybenzyl)amine Synonym
- N-(4-Methoxybenzyl)-1-(4-methoxyphenyl)methanamine Synonym
- 1-(4-Methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.33 g/mol | CAS Common Chemistry |
| 257.333 g/mol | RDKit | |
| 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 |
| 2.9936 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 76.53170000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 257.141578848 g/mol | RDKit |
| Boiling Point | 225-230 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 257.33 g/mol. Edit any field — others recompute live.
