Back to Search
Molecule
3-[4-[2-Butyl-1-[4-(4-Chlorophenoxy)Phenyl]-1H-Imidazol-4-Yl]Phenoxy]-N,N-Diethyl-1-Propanamine
CAS: 603148-36-3 · C32H38ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 603148-36-3
- Molecular Formula
- C32H38ClN3O2
- Molecular Mass
- 532.13 g/mol
Identifiers
CAS Registry Number
603148-36-3
SMILES
CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChI Key
KJNNWYBAOPXVJY-UHFFFAOYSA-N
InChI
InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
Names and Synonyms
- 3-[4-[2-Butyl-1-[4-(4-Chlorophenoxy)Phenyl]-1H-Imidazol-4-Yl]Phenoxy]-N,N-Diethyl-1-Propanamine Synonym
- 1-Propanamine, 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl- Synonym
- 3-[4-[2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl-1-propanamine Synonym
- N-[3-[4-[2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]propyl]-N,N-diethylamine Synonym
- Azeliragon Synonym
- TTP 448 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.13 g/mol | CAS Common Chemistry |
| 532.1280000000002 g/mol | RDKit | |
| 532.128 g/mol | RDKit | |
| 532.125 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(C=C2)N3C=C(N=C3CCCC)C=4C=CC(OCCCN(CC)CC)=CC4)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJNNWYBAOPXVJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[4-[2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 39.519999999999996 Ų | RDKit |
| 39.52 Ų | RDKit | |
| 36.84 Ų | chempirical lib | |
| LogP | 8.438300000000007 | RDKit |
| 8.4383 | RDKit | |
| Molar Refractivity | 157.03799999999964 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3438 | RDKit |
| 0.34 | chempirical lib | |
| Exact Mass | 531.265255136 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 = 532.13 g/mol. Edit any field — others recompute live.
