Chemical ID: 6641050

CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
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

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Descriptor Annotations

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