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Molecule
4-Phenoxybenzenemethanamine
CAS: 107622-80-0 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107622-80-0
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
107622-80-0
SMILES
NCc1ccc(Oc2ccccc2)cc1
InChI Key
CCAZAGUSBMVSAR-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2
Names and Synonyms
- 4-Phenoxybenzenemethanamine Synonym
- Benzenemethanamine, 4-phenoxy- Synonym
- 4-Phenoxybenzenemethanamine Synonym
- 4-Phenoxybenzylamine Synonym
- (4-Phenoxyphenyl)methanamine Synonym
- 4-(Phenyloxy)benzylamine Synonym
- 1-(4-Phenoxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1)C2=CC=C(C=C2)CN | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CCAZAGUSBMVSAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Phenoxybenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.9376000000000015 | RDKit |
| 2.9376 | RDKit | |
| Molar Refractivity | 60.84940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 199.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
