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Chemical ID: 6641050
Chemical ID:
6641050
Name [?]:
2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile
SMILES [?]:
CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
InChi [?]:
InChI=1/C25H33BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,9,21,19,26,27,6,25,28,13,14,11,5,7,10,17,22,2,12,24,29,15,16,4,30,23,8,20,18/E:(1,2)/rA:30cCCCCCCCNCCCCCCCCCOCOCCNCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s4;t22;s4;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33BrN2O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.511 |
Area: | 681.747 |
Solvation: | -5.53267 |
Coulombic: | -25.3929 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 473.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.93 |
LogP (Chemaxon): | 6.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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