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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
Names and Synonyms:
3-[4-[2-Butyl-1-[4-(4-Chlorophenoxy)Phenyl]-1H-Imidazol-4-Yl]Phenoxy]-N,N-Diethyl-1-Propanamine
1-Propanamine, 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl-
3-[4-[2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl-1-propanamine
N-[3-[4-[2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]propyl]-N,N-diethylamine
Azeliragon
TTP 448
Identifiers:
SMILES:
CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.13 g/mol | CAS Common Chemistry |
| 532.1280000000002 g/mol | RDKit | |
| 531.265255136 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 39.519999999999996 Ų | RDKit |
| LogP | 8.438300000000007 | RDKit |
| Molar Refractivity | 157.03799999999964 | RDKit |
