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Chemical ID: 4414530
Chemical ID:
4414530
Name [?]:
1-[2-(3-bromophenoxy)ethyl]piperidine
SMILES [?]:
c1cc(cc(c1)Br)OCCN2CCCCC2
InChi [?]:
InChI=1/C13H18BrNO/c14-12-5-4-6-13(11-12)16-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,6,2,12,16,10,9,4,5,3,7,11,8/E:(2,3)(7,8)/rA:16nCCCCCCBrOCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18BrNO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.01125 |
Area: | 428.214 |
Solvation: | -2.69409 |
Coulombic: | -13.0126 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 284.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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