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Molecule
Benzylphenethylamine
CAS: 3647-71-0 · C15H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3647-71-0
- Molecular Formula
- C15H17N
- Molecular Mass
- 211.31 g/mol
Identifiers
CAS Registry Number
3647-71-0
SMILES
c1ccc(CCNCc2ccccc2)cc1
InChI Key
UPABQMWFWCMOFV-UHFFFAOYSA-N
InChI
InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
Names and Synonyms
- Benzylphenethylamine Common Name
- Benzeneethanamine, N-(phenylmethyl)- Synonym
- Phenethylamine, N-benzyl- Synonym
- N-(Phenylmethyl)benzeneethanamine Synonym
- N-Benzylphenethylamine Synonym
- N-Benzyl-2-phenylethylamine Synonym
- N-Phenethylbenzylamine Synonym
- N-Benzylbenzeneethanamine Synonym
- N-Benzyl-2-phenethylamine Synonym
- N-Benzyl-N-(2-phenylethyl)amine Synonym
- NSC 62943 Synonym
- Benzylphenethylamine Synonym
- Benethamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.31 g/mol | CAS Common Chemistry |
| 211.30800000000005 g/mol | RDKit | |
| 211.308 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0456 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=1C=CC(=CC1)CNCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UPABQMWFWCMOFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-64 °C | CAS Common Chemistry |
| Name | Benzylphenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.0189000000000012 | RDKit |
| 3.0189 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 68.29470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 211.136099544 g/mol | RDKit |
| Boiling Point | 186-187 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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.
External Resources
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Quick conversion
MW = 211.31 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H17N.
