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(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
Names and Synonyms:
(3S)-N-(1,1-Dimethylethyl)-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxamide
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)-
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (S)-
(3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
(S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(3S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Identifiers:
SMILES:
CC(C)(C)N=C(O)[C@@H]1Cc2ccccc2CN1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.33 g/mol | CAS Common Chemistry |
| 232.327 g/mol | RDKit | |
| 232.15756326 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 |
| LogP | 2.4558999999999997 | RDKit |
| Molar Refractivity | 70.59050000000003 | RDKit |
