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3-Morpholinoaniline
CAS: 159724-40-0 | C10H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
159724-40-0
Molecular Formula:
C10H14N2O
Molecular Mass:
178.23 g/mol
Names and Synonyms:
3-Morpholinoaniline
Benzenamine, 3-(4-morpholinyl)-
3-(4-Morpholinyl)benzenamine
3-Morpholinoaniline
3-(4-Morpholinyl)aniline
3-[Morpholin-4-yl]phenylamine
4-(3-Aminophenyl)morpholine
3-Morpholinobenzenamine
Identifiers:
SMILES:
Nc1cccc(N2CCOCC2)c1
InChI:
InChI=1S/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2
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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23499999999999 g/mol | RDKit | |
| 178.110613068 g/mol | RDKit | |
| Canonical SMILES | O1CCN(C=2C=CC=C(N)C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJWLMZURLIHVHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Morpholinoaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.489999999999995 Ų | RDKit |
| LogP | 1.1054 | RDKit |
| Molar Refractivity | 53.88640000000002 | RDKit |
