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Molecule
3-Morpholinoaniline
CAS: 159724-40-0 · C10H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 159724-40-0
- Molecular Formula
- C10H14N2O
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
159724-40-0
SMILES
Nc1cccc(N2CCOCC2)c1
InChI Key
ZJWLMZURLIHVHE-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Morpholinoaniline Synonym
- Benzenamine, 3-(4-morpholinyl)- Synonym
- 3-(4-Morpholinyl)benzenamine Synonym
- 3-Morpholinoaniline Synonym
- 3-(4-Morpholinyl)aniline Synonym
- 3-[Morpholin-4-yl]phenylamine Synonym
- 4-(3-Aminophenyl)morpholine Synonym
- 3-Morpholinobenzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23499999999999 g/mol | RDKit | |
| 178.235 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 |
| 38.49 Ų | RDKit | |
| 38.26 Ų | chempirical lib | |
| LogP | 1.1054 | RDKit |
| Molar Refractivity | 53.88640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 178.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O.
