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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
Names and Synonyms:
Benzylphenethylamine
Benzeneethanamine, N-(phenylmethyl)-
Phenethylamine, N-benzyl-
N-(Phenylmethyl)benzeneethanamine
N-Benzylphenethylamine
N-Benzyl-2-phenylethylamine
N-Phenethylbenzylamine
N-Benzylbenzeneethanamine
N-Benzyl-2-phenethylamine
N-Benzyl-N-(2-phenylethyl)amine
NSC 62943
Benzylphenethylamine
Benethamine
Identifiers:
SMILES:
c1ccc(CCNCc2ccccc2)cc1
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
Key Properties
Boiling Point
186-187 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
61-64 °C
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.31 g/mol | CAS Common Chemistry |
| 211.30800000000005 g/mol | RDKit | |
| 211.136099544 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0456 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 186-187 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 68.29470000000003 | RDKit |
