Back to Search
4-Phenoxybenzenemethanamine
CAS: 107622-80-0 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107622-80-0
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
4-Phenoxybenzenemethanamine
Benzenemethanamine, 4-phenoxy-
4-Phenoxybenzenemethanamine
4-Phenoxybenzylamine
(4-Phenoxyphenyl)methanamine
4-(Phenyloxy)benzylamine
1-(4-Phenoxyphenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(Oc2ccccc2)cc1
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
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 | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.099714036 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 |
| Molar Refractivity | 60.84940000000003 | RDKit |
