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Molecule
4-Methoxybenzylamine
CAS: 2393-23-9 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2393-23-9
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
2393-23-9
SMILES
COc1ccc(CN)cc1
InChI Key
IDPURXSQCKYKIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
Names and Synonyms
- 4-Methoxybenzylamine Systematic Name
- Benzenemethanamine, 4-methoxy- Synonym
- Benzylamine, p-methoxy- Synonym
- 4-Methoxybenzenemethanamine Synonym
- p-Methoxybenzylamine Synonym
- 4-Methoxybenzylamine Synonym
- Anisylamine Synonym
- para-Methoxybenzylamine Synonym
- 4-Methoxyphenylmethylamine Synonym
- (4-Methoxyphenyl)methanamine Synonym
- NSC 9269 Synonym
- 4-Methyloxybenzylamine Synonym
- 1-Aminomethyl-4-methoxybenzene Synonym
- 1-(4-Methoxyphenyl)methanamine Synonym
- [[4-(Methyloxy)phenyl]methyl]amine Synonym
- (p-Methoxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18200000000002 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.050 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 236.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDPURXSQCKYKIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Methoxybenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.1539 | RDKit |
| Molar Refractivity | 40.88540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 137.18 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
