ChemDB: Chemical Search
Download
Chemical ID: 6213416
Chemical ID:
6213416
Name [?]:
1-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-3-(4-bromophenoxy)-propan-2-ol
SMILES [?]:
c1ccc(cc1)C[N+]2(CCCCC2)CC(COc3ccc(cc3)Br)O
InChi [?]:
InChI=1/C21H27BrNO2/c22-19-9-11-21(12-10-19)25-17-20(24)16-23(13-5-2-6-14-23)15-18-7-3-1-4-8-18/h1,3-4,7-12,20,24H,2,5-6,13-17H2/q+1
InChi Info:
AuxInfo=1/0/N:1,11,2,6,10,12,3,5,20,22,19,23,9,13,7,14,16,4,21,15,18,24,8,25,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:23+1/rA:25cCCCCCCCN+CCCCCCCCOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s8;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27BrNO2+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -15.3891 |
Area: | 564.999 |
Solvation: | -29.5141 |
Coulombic: | -1.85202 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.22 |
LogP (Chemaxon): | 0.12 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|