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Chemical ID: 4951888
Chemical ID:
4951888
Name [?]:
2-[2-(2-benzylphenoxy)ethyl-isopropyl-amino]-1-phenyl-ethanol
SMILES [?]:
CC(C)N(CCOc1ccccc1Cc2ccccc2)CC(c3ccccc3)O
InChi [?]:
InChI=1/C26H31NO2/c1-21(2)27(20-25(28)23-13-7-4-8-14-23)17-18-29-26-16-10-9-15-24(26)19-22-11-5-3-6-12-22/h3-16,21,25,28H,17-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,18,26,17,19,25,27,11,10,16,20,24,28,12,9,5,6,14,21,2,15,23,13,22,8,4,29,7/E:(1,2)(5,6)(7,8)(11,12)(13,14)/rA:29cCCCNCCOCCCCCCCCCCCCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;d16;s17;d18;d15s19;s4;s21;s22;s23;d24;s25;d26;d23s27;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3912 |
Area: | 631.671 |
Solvation: | -4.40054 |
Coulombic: | -33.5893 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.53 |
LogP (Chemaxon): | 6.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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