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Molecule
(3S,4As,8As)-N-(1,1-Dimethylethyl)Decahydro-3-Isoquinolinecarboxamide
CAS: 136465-81-1 · C14H26N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136465-81-1
- Molecular Formula
- C14H26N2O
- Molecular Mass
- 238.38 g/mol
Identifiers
CAS Registry Number
136465-81-1
SMILES
CC(C)(C)N=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChI Key
UPZBXVBPICTBDP-TUAOUCFPSA-N
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
Names and Synonyms
- (3S,4As,8As)-N-(1,1-Dimethylethyl)Decahydro-3-Isoquinolinecarboxamide Systematic Name
- 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)- Synonym
- 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, [3S-(3α,4aβ,8aβ)]- Synonym
- (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-3-isoquinolinecarboxamide Synonym
- (S,S,S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide Synonym
- [(3S)-(3α,4aβ,8aβ)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide Synonym
- (3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylic acid tert-butylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.38 g/mol | CAS Common Chemistry |
| 238.37499999999994 g/mol | RDKit | |
| 238.375 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 |
| 44.62 Ų | RDKit | |
| LogP | 2.909700000000001 | RDKit |
| 2.9097 | RDKit | |
| Molar Refractivity | 71.67250000000004 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 238.204513452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 238.38 g/mol. Edit any field — others recompute live.
