Chemical ID: 6213416

c1ccc(cc1)C[N+]2(CCCCC2)CC(COc3ccc(cc3)Br)O
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue