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Molecule
(3S)-N-(1,1-Dimethylethyl)-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxamide
CAS: 149182-72-9 · C14H20N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149182-72-9
- Molecular Formula
- C14H20N2O
- Molecular Mass
- 232.33 g/mol
Identifiers
CAS Registry Number
149182-72-9
SMILES
CC(C)(C)N=C(O)[C@@H]1Cc2ccccc2CN1
InChI Key
DMJXRYSGXCLCFP-LBPRGKRZSA-N
InChI
InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
Names and Synonyms
- (3S)-N-(1,1-Dimethylethyl)-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxamide Systematic Name
- 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)- Synonym
- 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (S)- Synonym
- (3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide Synonym
- (S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide Synonym
- (3S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.33 g/mol | CAS Common Chemistry |
| 232.327 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C)(C)C)C1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMJXRYSGXCLCFP-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-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 | 1 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 2.4558999999999997 | RDKit |
| 2.4559 | RDKit | |
| Molar Refractivity | 70.59050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 232.15756326 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 232.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O.
