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Molecule
Benzeneethanamine, Β-Methyl-Β-Phenyl-, Hydrochloride (1:1)
CAS: 40691-66-5 · C15H18ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40691-66-5
- Molecular Formula
- C15H18ClN
- Molecular Mass
- 247.77 g/mol
Identifiers
CAS Registry Number
40691-66-5
SMILES
CC(CN)(c1ccccc1)c1ccccc1.Cl
InChI Key
AASCJSPDUDWGGQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H17N.ClH/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-11H,12,16H2,1H3;1H
Names and Synonyms
- Benzeneethanamine, Β-Methyl-Β-Phenyl-, Hydrochloride (1:1) Systematic Name
- Benzeneethanamine, β-methyl-β-phenyl-, hydrochloride (1:1) Synonym
- Benzeneethanamine, β-methyl-β-phenyl-, hydrochloride Synonym
- 2,2-Diphenylpropylamine hydrochloride Synonym
- 2,2-Diphenylpropan-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.77 g/mol | CAS Common Chemistry |
| 247.769 g/mol | RDKit | |
| 247.766 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCC(C=1C=CC=CC1)(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N.ClH/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-11H,12,16H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AASCJSPDUDWGGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Benzeneethanamine, β-methyl-β-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.373100000000002 | RDKit |
| 3.3731 | RDKit | |
| Molar Refractivity | 75.64040000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 247.112777256 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.
External Resources
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MW = 247.77 g/mol. Edit any field — others recompute live.
