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Chemical ID: 7061679
Chemical ID:
7061679
Name [?]:
N-butyl-N-[2-(2-isopropyl-5-methyl-phenoxy)ethyl]butan-1-amine
SMILES [?]:
CCCCN(CCCC)CCOc1cc(ccc1C(C)C)C
InChi [?]:
InChI=1/C20H35NO/c1-6-8-12-21(13-9-7-2)14-15-22-20-16-18(5)10-11-19(20)17(3)4/h10-11,16-17H,6-9,12-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,9,20,21,22,2,8,3,7,16,17,4,6,10,11,14,19,15,18,13,5,12/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:22nCCCCNCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H35NO |
All Atoms: | 57 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0475 |
Area: | 590.524 |
Solvation: | -2.71563 |
Coulombic: | -15.169 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 305.498 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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