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2-Aminomethyl-4-(4-Fluorobenzyl)Morpholine
CAS: 112914-13-3 | C12H17FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112914-13-3
Molecular Formula:
C12H17FN2O
Molecular Mass:
224.28 g/mol
Names and Synonyms:
2-Aminomethyl-4-(4-Fluorobenzyl)Morpholine
2-Morpholinemethanamine, 4-[(4-fluorophenyl)methyl]-
4-[(4-Fluorophenyl)methyl]-2-morpholinemethanamine
2-Aminomethyl-4-(4-fluorobenzyl)morpholine
[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methanamine
(4-(4-Fluorobenzyl)morpholin-2-yl)methanamine
1-[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methanamine
4-(4-Fluorobenzyl)morpholin-2-ylmethylamine
Identifiers:
SMILES:
NCC1CN(Cc2ccc(F)cc2)CCO1
InChI:
InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-12(7-14)9-15/h1-4,12H,5-9,14H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 224.28 g/mol | CAS Common Chemistry |
| 224.27899999999994 g/mol | RDKit | |
| 224.132491384 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CN2CCOC(CN)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-12(7-14)9-15/h1-4,12H,5-9,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHSPPBBJOLKJDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Aminomethyl-4-(4-fluorobenzyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.489999999999995 Ų | RDKit |
| LogP | 0.9851999999999999 | RDKit |
| Molar Refractivity | 60.47140000000004 | RDKit |
