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Chemical ID: 5009125
Chemical ID:
5009125
Name [?]:
1-[(4-isobutoxy-3-methoxy-phenyl)methyl]piperazine
SMILES [?]:
CC(C)COc1ccc(cc1OC)CN2CCNCC2
InChi [?]:
InChI=1/C16H26N2O2/c1-13(2)12-20-15-5-4-14(10-16(15)19-3)11-18-8-6-17-7-9-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,13,8,7,17,19,16,20,10,14,4,2,9,6,11,18,15,12,5/E:(1,2)(6,7)(8,9)/rA:20nCCCCOCCCCCCOCCNCCNCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26N2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57762 |
Area: | 492.283 |
Solvation: | -4.72947 |
Coulombic: | -28.5534 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.82 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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