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Molecule
(1R,2R)-2-Amino-1-Phenyl-1,3-Propanediol
CAS: 46032-98-8 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 46032-98-8
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
46032-98-8
SMILES
N[C@H](CO)[C@H](O)c1ccccc1
InChI Key
JUCGVCVPNPBJIG-RKDXNWHRSA-N
InChI
InChI=1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m1/s1
Names and Synonyms
- (1R,2R)-2-Amino-1-Phenyl-1,3-Propanediol Systematic Name
- 1,3-Propanediol, 2-amino-1-phenyl-, (1R,2R)- Synonym
- 1,3-Propanediol, 2-amino-1-phenyl-, [R-(R*,R*)]- Synonym
- (1R,2R)-2-Amino-1-phenyl-1,3-propanediol Synonym
- D-threo-1-Phenyl-2-amino-1,3-propanediol Synonym
- D-threo-3-Phenyl-2-amino-1,3-propanediol Synonym
- (1R,2R)-(-)-2-Amino-1-phenyl-1,3-propanediol Synonym
- (1R,2R)-2-Amino-1-phenylpropane-1,3-diol Synonym
- (1R,2R)-2-Amino-1-phenyl-1,3-propanediol Synonym
- (1R,2R)-(-)-2-Amino-1-phenyl-propane-1,3-diol Synonym
- (1R,2R)-2-Amino-1-phenylpropan-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUCGVCVPNPBJIG-RKDXNWHRSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | (1R,2R)-2-Amino-1-phenyl-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 0.03959999999999997 | RDKit |
| 0.0396 | RDKit | |
| Molar Refractivity | 46.46300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 167.21 g/mol. Edit any field — others recompute live.
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