Back to Search
Molecule
Y-27632
CAS: 146986-50-7 · C14H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146986-50-7
- Molecular Formula
- C14H21N3O
- Molecular Mass
- 247.34 g/mol
Identifiers
CAS Registry Number
146986-50-7
SMILES
C[C@@H](N)[C@H]1CC[C@H](C(=O)N=c2cc[nH]cc2)CC1
InChI Key
IYOZTVGMEWJPKR-IJLUTSLNSA-N
InChI
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
Names and Synonyms
- Y-27632 Common Name
- Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, trans- Synonym
- Cyclohexanecarboxamide, 4-(1-aminoethyl)-N-4-pyridinyl-, [4(R)-trans]- Synonym
- trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinylcyclohexanecarboxamide Synonym
- Y 27632 Synonym
- (R)-(+)-trans-N-(4-Pyridyl)-4-(1-aminoethyl)cyclohexanecarboxamide Synonym
- (+)-(R)-trans-4-(1-Aminoethyl)-N-(4-pyridyl)cyclohexanecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.34 g/mol | CAS Common Chemistry |
| 247.34199999999998 g/mol | RDKit | |
| 247.342 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Y-27632 | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CN=CC1)C2CCC(CC2)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYOZTVGMEWJPKR-IJLUTSLNSA-N | CAS Common Chemistry |
| Name | (+)-(R)-trans-4-(1-Aminoethyl)-N-(4-pyridyl)cyclohexanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.24000000000001 Ų | RDKit |
| 71.24 Ų | RDKit | |
| 67.45 Ų | chempirical lib | |
| LogP | 1.5955999999999992 | RDKit |
| 1.5956 | RDKit | |
| Molar Refractivity | 70.46010000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 247.168462292 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
Convert
Quick conversion
MW = 247.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21N3O.
