Back to Search
(3S,4As,8As)-N-(1,1-Dimethylethyl)Decahydro-3-Isoquinolinecarboxamide
CAS: 136465-81-1 | C14H26N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136465-81-1
Molecular Formula:
C14H26N2O
Molecular Mass:
238.38 g/mol
Names and Synonyms:
(3S,4As,8As)-N-(1,1-Dimethylethyl)Decahydro-3-Isoquinolinecarboxamide
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, [3S-(3α,4aβ,8aβ)]-
(3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-3-isoquinolinecarboxamide
(S,S,S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide
[(3S)-(3α,4aβ,8aβ)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide
(3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylic acid tert-butylamide
Identifiers:
SMILES:
CC(C)(C)N=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChI:
InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
Key Properties
Melting Point
111-113 °C
CAS Common Chemistry
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 | 238.38 g/mol | CAS Common Chemistry |
| 238.37499999999994 g/mol | RDKit | |
| 238.204513452 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C)(C)C)C1NCC2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UPZBXVBPICTBDP-TUAOUCFPSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-3-isoquinolinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 2.909700000000001 | RDKit |
| Molar Refractivity | 71.67250000000004 | RDKit |
