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Phentolamine
CAS: 50-60-2 | C17H19N3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
50-60-2
Molecular Formula:
C17H19N3O
Molecular Mass:
281.36 g/mol
Names and Synonyms:
Phentolamine
Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-
Phenol, m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]-
3-[[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]phenol
C 7337 Ciba
2-[[N-(m-Hydroxyphenyl)-p-toluidino]methyl]-2-imidazoline
2-(m-Hydroxy-N-p-tolylanilinomethyl)-2-imidazoline
Phentolamine
Regitin
Regitine
2-(N′-p-Tolyl-N′-m-hydroxyphenylaminomethyl)-2-imidazoline
Fentolamine
C 7337
Dibasin
3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol
3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-p-tolyl-amino]-phenol
3-[(4,5-Dihydro-1H-imidazol-3-ium-2-ylmethyl)(4-methylphenyl)amino]benzenolate
Identifiers:
SMILES:
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChI:
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
Key Properties
Melting Point
174-175 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.36 g/mol | CAS Common Chemistry |
| 281.35900000000004 g/mol | RDKit | |
| 281.152812228 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)N(C2=CC=C(C=C2)C)CC3=NCCN3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MRBDMNSDAVCSSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Phentolamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.86 Ų | RDKit |
| LogP | 2.840420000000001 | RDKit |
| Molar Refractivity | 86.59650000000003 | RDKit |
