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Molecule
(2S)-3-[(1,1-Dimethylethyl)Amino]-1,2-Propanediol
CAS: 30315-46-9 · C7H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30315-46-9
- Molecular Formula
- C7H17NO2
- Molecular Mass
- 147.22 g/mol
Identifiers
CAS Registry Number
30315-46-9
SMILES
CC(C)(C)NC[C@H](O)CO
InChI Key
JWBMVCAZXJMSOX-LURJTMIESA-N
InChI
InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1
Names and Synonyms
- (2S)-3-[(1,1-Dimethylethyl)Amino]-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (2S)- Synonym
- 1,2-Propanediol, 3-(tert-butylamino)-, (S)-(-)- Synonym
- 1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (S)- Synonym
- (2S)-3-[(1,1-Dimethylethyl)amino]-1,2-propanediol Synonym
- (S)-3-(tert-Butylamino)-1,2-propanediol Synonym
- (S)-1-tert-Butylamino-2,3-propanediol Synonym
- (2S)-3-(tert-Butylamino)propane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.22 g/mol | CAS Common Chemistry |
| 147.218 g/mol | RDKit | |
| Canonical SMILES | OCC(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JWBMVCAZXJMSOX-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 83.5-85.0 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (2S)-3-[(1,1-Dimethylethyl)amino]-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| 52.49 Ų | RDKit | |
| LogP | -0.2722999999999998 | RDKit |
| -0.2723 | RDKit | |
| Molar Refractivity | 40.8483 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 147.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17NO2.
