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Molecule
Clorprenaline
CAS: 3811-25-4 · C11H16ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3811-25-4
- Molecular Formula
- C11H16ClNO
- Molecular Mass
- 213.71 g/mol
Identifiers
CAS Registry Number
3811-25-4
SMILES
CC(C)NCC(O)c1ccccc1Cl
InChI Key
SSMSBSWKLKKXGG-UHFFFAOYSA-N
InChI
InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3
Names and Synonyms
- Clorprenaline Synonym
- Benzenemethanol, 2-chloro-α-[[(1-methylethyl)amino]methyl]- Synonym
- o-Chloro-α-(isopropylaminomethyl)benzyl alcohol Synonym
- (±)-Chloroprenaline Synonym
- Isoprofenamine Synonym
- 1-(2-Chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol Synonym
- 1-(2-Chlorophenyl)-2-(propan-2-ylamino)ethanol Synonym
- 2-Chloro-α-[(isopropylamino)methyl]benzenemethanol Synonym
- Benzyl alcohol, o-chloro-α-[(isopropylamino)methyl]- Synonym
- 2-Chloro-α-[[(1-methylethyl)amino]methyl]benzenemethanol Synonym
- 1-o-Chlorophenyl-2-isopropylaminoethanol Synonym
- Clorprenaline Synonym
- Isoprophenamine Synonym
- E 241 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.71 g/mol | CAS Common Chemistry |
| 213.708 g/mol | RDKit | |
| 213.705 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1C(O)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSMSBSWKLKKXGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C | CAS Common Chemistry |
| Name | Clorprenaline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.3714000000000004 | RDKit |
| 2.3714 | RDKit | |
| Molar Refractivity | 59.550500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 213.092041812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 213.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO.
