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Chemical ID: 4414467
Chemical ID:
4414467
Name [?]:
1-[2-(4-bromophenoxy)ethyl]-3-methyl-piperidine
SMILES [?]:
CC1CCCN(C1)CCOc2ccc(cc2)Br
InChi [?]:
InChI=1/C14H20BrNO/c1-12-3-2-8-16(11-12)9-10-17-14-6-4-13(15)5-7-14/h4-7,12H,2-3,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,13,15,12,16,5,8,9,7,2,14,11,17,6,10/E:(4,5)(6,7)/rA:17cCCCCCNCCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrNO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.51818 |
Area: | 449.493 |
Solvation: | -2.71913 |
Coulombic: | -13.2701 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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