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Chemical ID: 4178199
Chemical ID:
4178199
Name [?]:
1-[(4-butoxyphenyl)methyl]-4-ethyl-piperazine
SMILES [?]:
CCCCOc1ccc(cc1)CN2CCN(CC2)CC
InChi [?]:
InChI=1/C17H28N2O/c1-3-5-14-20-17-8-6-16(7-9-17)15-19-12-10-18(4-2)11-13-19/h6-9H,3-5,10-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,19,3,8,10,7,11,15,17,14,18,4,12,9,6,16,13,5/E:(6,7)(8,9)(10,11)(12,13)/rA:20nCCCCOCCCCCCCNCCNCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;s13s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H28N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0585 |
Area: | 512.549 |
Solvation: | -2.75519 |
Coulombic: | -18.7745 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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