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Γ-Aminobenzenepropanol
CAS: 14593-04-5 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14593-04-5
Molecular Formula:
C9H13NO
Molecular Weight:
151.20899999999997 g/mol
Names and Synonyms:
Γ-Aminobenzenepropanol
3-Hydroxy-1-phenylpropylamine
3-Amino-3-phenylpropanol
3-Amino-3-phenyl-1-propanol
γ-Aminobenzenepropanol
1-Propanol, 3-amino-3-phenyl-
Benzenepropanol, γ-amino-
Identifiers:
SMILES:
NC(CCO)c1ccccc1
InChI:
InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.20899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.25 Ų | RDKit |
| Physical Properties | LogP | 1.0688 | RDKit |
| molecular_mass | 151.21 g/mol | Legacy Database | |
| cas-boiling-point | 117-118 °C @ Press: 0.5 Torr | Legacy Database | |
| cas-canonical-smile | OCCC(N)C=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2 | Legacy Database | |
| cas-inchi-key | InChIKey=SEQXIQNPMQTBGN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 74.5-75 °C @ Solvent: Benzene, Ligroine | Legacy Database | |
| cas-name | γ-Aminobenzenepropanol | Legacy Database | |
| Molar | Molar Refractivity | 45.07320000000003 | RDKit |
