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R-(-)-Bpap
CAS: 260550-89-8 | C16H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
260550-89-8
Molecular Formula:
C16H23NO
Molecular Mass:
245.37 g/mol
Names and Synonyms:
R-(-)-Bpap
2-Benzofuranethanamine, N,α-dipropyl-, (αR)-
(αR)-N,α-Dipropyl-2-benzofuranethanamine
R-(-)-BPAP
(R)-1-(Benzofuran-2-yl)-N-propylpentan-2-amine
Identifiers:
SMILES:
CCCN[C@H](CCC)Cc1cc2ccccc2o1
InChI:
InChI=1S/C16H23NO/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3/t14-/m1/s1
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 | 245.37 g/mol | CAS Common Chemistry |
| 245.36599999999999 g/mol | RDKit | |
| 245.177964356 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2C=C1CC(NCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJHIBIVAYHQPBT-CQSZACIVSA-N | CAS Common Chemistry |
| Name | R-(-)-BPAP | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.17 Ų | RDKit |
| LogP | 4.143600000000003 | RDKit |
| Molar Refractivity | 76.90770000000005 | RDKit |
