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Chemical ID: 4412464
Chemical ID:
4412464
Name [?]:
1-[2-(5-methyl-2-tert-butyl-phenoxy)ethyl]pyrrolidine
SMILES [?]:
Cc1ccc(c(c1)OCCN2CCCC2)C(C)(C)C
InChi [?]:
InChI=1/C17H27NO/c1-14-7-8-15(17(2,3)4)16(13-14)19-12-11-18-9-5-6-10-18/h7-8,13H,5-6,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,3,4,12,15,10,9,7,2,5,6,16,11,8/E:(2,3,4)(5,6)(9,10)/rA:19nCCCCCCCOCCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s11s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15768 |
Area: | 467.148 |
Solvation: | -2.52103 |
Coulombic: | -13.6155 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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