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Molecule
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
Identifiers
CAS Registry Number
50-60-2
SMILES
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChI Key
MRBDMNSDAVCSSF-UHFFFAOYSA-N
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)
Names and Synonyms
- Phentolamine Common Name
- Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]- Synonym
- Phenol, m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]- Synonym
- 3-[[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]phenol Synonym
- C 7337 Ciba Synonym
- 2-[[N-(m-Hydroxyphenyl)-p-toluidino]methyl]-2-imidazoline Synonym
- 2-(m-Hydroxy-N-p-tolylanilinomethyl)-2-imidazoline Synonym
- Phentolamine Synonym
- Regitin Synonym
- Regitine Synonym
- 2-(N′-p-Tolyl-N′-m-hydroxyphenylaminomethyl)-2-imidazoline Synonym
- Fentolamine Synonym
- C 7337 Synonym
- Dibasin Synonym
- 3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol Synonym
- 3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-p-tolyl-amino]-phenol Synonym
- 3-[(4,5-Dihydro-1H-imidazol-3-ium-2-ylmethyl)(4-methylphenyl)amino]benzenolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.36 g/mol | CAS Common Chemistry |
| 281.35900000000004 g/mol | RDKit | |
| 281.359 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 |
| 47.63 Ų | chempirical lib | |
| LogP | 2.840420000000001 | RDKit |
| 2.8404 | RDKit | |
| Molar Refractivity | 86.59650000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 281.152812228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
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MW = 281.36 g/mol. Edit any field — others recompute live.
