Back to Search
Molecule
Benzenemethanol, 2-Chloro-Α-[[(1-Methylethyl)Amino]Methyl]-, Hydrochloride (1:1)
CAS: 6933-90-0 · C11H17Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6933-90-0
- Molecular Formula
- C11H17Cl2NO
- Molecular Mass
- 250.17 g/mol
Identifiers
CAS Registry Number
6933-90-0
SMILES
CC(C)NCC(O)c1ccccc1Cl.Cl
InChI Key
CPCPUCRSKRHVAH-UHFFFAOYSA-N
InChI
InChI=1S/C11H16ClNO.ClH/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12;/h3-6,8,11,13-14H,7H2,1-2H3;1H
Names and Synonyms
- Benzenemethanol, 2-Chloro-Α-[[(1-Methylethyl)Amino]Methyl]-, Hydrochloride (1:1) Systematic Name
- Benzenemethanol, 2-chloro-α-[[(1-methylethyl)amino]methyl]-, hydrochloride (1:1) Synonym
- Benzyl alcohol, o-chloro-α-[(isopropylamino)methyl]-, hydrochloride Synonym
- Benzenemethanol, 2-chloro-α-[[(1-methylethyl)amino]methyl]-, hydrochloride Synonym
- Isoprophenamine hydrochloride Synonym
- Clorprenaline hydrochloride Synonym
- NSC 334693 Synonym
- N-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium chloride Synonym
- Chlorprenaline hydrochloride Synonym
- 1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.17 g/mol | CAS Common Chemistry |
| 250.169 g/mol | RDKit | |
| 250.163 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=CC1C(O)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClNO.ClH/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12;/h3-6,8,11,13-14H,7H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CPCPUCRSKRHVAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanol, 2-chloro-α-[[(1-methylethyl)amino]methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.793200000000001 | RDKit |
| 2.7932 | RDKit | |
| Molar Refractivity | 66.79850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 249.068719524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 250.17 g/mol. Edit any field — others recompute live.
