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(Hexahydro-1H-Azepin-1-Yl)-3-Piperidinylmethanone
CAS: 690632-28-1 | C12H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
690632-28-1
Molecular Formula:
C12H22N2O
Molecular Mass:
210.32 g/mol
Names and Synonyms:
(Hexahydro-1H-Azepin-1-Yl)-3-Piperidinylmethanone
Methanone, (hexahydro-1H-azepin-1-yl)-3-piperidinyl-
1H-Azepine, hexahydro-1-(3-piperidinylcarbonyl)-
(Hexahydro-1H-azepin-1-yl)-3-piperidinylmethanone
1-Azepanyl(3-piperidinyl)methanone
1-(Piperidine-3-carbonyl)azepane
Identifiers:
SMILES:
O=C(C1CCCNC1)N1CCCCCC1
InChI:
InChI=1S/C12H22N2O/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14/h11,13H,1-10H2
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 | 210.32 g/mol | CAS Common Chemistry |
| 210.32099999999994 g/mol | RDKit | |
| 210.173213324 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCCCCC1)C2CNCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22N2O/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14/h11,13H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RXLCUJOYUJWMPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Hexahydro-1H-azepin-1-yl)-3-piperidinylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| LogP | 1.3885999999999996 | RDKit |
| Molar Refractivity | 60.64170000000004 | RDKit |
