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Chemical ID: 4951876
Chemical ID:
4951876
Name [?]:
1-[2-(2-benzylphenoxy)ethyl]-2-methyl-piperidine
SMILES [?]:
CC1CCCCN1CCOc2ccccc2Cc3ccccc3
InChi [?]:
InChI=1/C21H27NO/c1-18-9-7-8-14-22(18)15-16-23-21-13-6-5-12-20(21)17-19-10-3-2-4-11-19/h2-6,10-13,18H,7-9,14-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,14,13,4,5,3,19,23,15,12,6,8,9,17,2,18,16,11,7,10/E:(3,4)(10,11)/rA:23cCCCCCCNCCOCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27NO |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1518 |
Area: | 524.772 |
Solvation: | -2.96753 |
Coulombic: | -15.2348 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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