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Molecule
Tert-Butyl 7-Amino-3,4-Dihydroisoquinoline-2(1H)-Carboxylate
CAS: 171049-41-5 · C14H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171049-41-5
- Molecular Formula
- C14H20N2O2
- Molecular Mass
- 248.33 g/mol
Identifiers
CAS Registry Number
171049-41-5
SMILES
CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChI Key
AGRBXKCSGCUXST-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
Names and Synonyms
- Tert-Butyl 7-Amino-3,4-Dihydroisoquinoline-2(1H)-Carboxylate Systematic Name
- 2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-, 1,1-dimethylethyl ester Synonym
- 7-Amino-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline Synonym
- 7-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline Synonym
- 7-Amino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate Synonym
- 7-Amino-2-(tert-butyloxycarbonyl)-1,2,3,4-tetrahydroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.33 g/mol | CAS Common Chemistry |
| 248.32599999999996 g/mol | RDKit | |
| 248.326 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2=CC(N)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGRBXKCSGCUXST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 2.5620000000000003 | RDKit |
| 2.562 | RDKit | |
| 2.55 | chempirical lib | |
| Molar Refractivity | 71.20240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 248.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 248.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O2.
