Chemical ID: 7102408

CC(C12CC3CC(C1)CC(C3)C2)NCc4cc(c(c(c4)Br)OC)OC
Chemical ID:
7102408
Name [?]:
1-(1-adamantyl)-N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NCc4cc(c(c(c4)Br)OC)OC
InChi [?]:
InChI=1/C21H30BrNO2/c1-13(21-9-14-4-15(10-21)6-16(5-14)11-21)23-12-17-7-18(22)20(25-3)19(8-17)24-2/h7-8,13-16,23H,4-6,9-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,23,6,9,11,20,16,8,4,12,14,2,7,5,10,15,19,17,18,3,21,13,24,22/E:(4,5,6)(9,10,11)(14,15,16)/rA:25cCCCCCCCCCCCCNCCCCCCCBrOCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s17;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30BrNO2
All Atoms:55
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.1768
Area:556.001
Solvation:-3.7232
Coulombic:-25.3798
Bond Count [?]
All:28
Single:25
Double:3
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:408.372
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.04
LogP (Chemaxon):4.66

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Descriptor Annotations

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