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Molecule
(-)-3-Amino-3-Phenylpropanol
CAS: 82769-76-4 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82769-76-4
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
82769-76-4
SMILES
N[C@@H](CCO)c1ccccc1
InChI Key
SEQXIQNPMQTBGN-VIFPVBQESA-N
InChI
InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
Names and Synonyms
- (-)-3-Amino-3-Phenylpropanol Synonym
- Benzenepropanol, γ-amino-, (γS)- Synonym
- Benzenepropanol, γ-amino-, (S)- Synonym
- (γS)-γ-Aminobenzenepropanol Synonym
- (S)-3-Amino-3-phenyl-1-propanol Synonym
- (3S)-3-Amino-3-phenyl-1-propanol Synonym
- (S)-3-Amino-3-phenylpropanol Synonym
- (-)-3-Amino-3-phenylpropanol Synonym
- (3S)-3-Amino-3-phenylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.209 g/mol | RDKit | |
| Canonical SMILES | OCCC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SEQXIQNPMQTBGN-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | (-)-3-Amino-3-phenylpropanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.0688 | RDKit |
| Molar Refractivity | 45.07320000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
| Boiling Point | 90-100 °C @ 0.13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 151.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
