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Chemical ID: 7102464
Chemical ID:
7102464
Name [?]:
N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]adamantan-1-amine
SMILES [?]:
COc1cc(cc(c1OC)Br)CNC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C19H26BrNO2/c1-22-17-7-15(6-16(20)18(17)23-2)11-21-19-8-12-3-13(9-19)5-14(4-12)10-19/h6-7,12-14,21H,3-5,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,20,22,6,4,19,15,23,12,18,16,21,5,7,3,8,14,11,13,2,9/E:(3,4,5)(8,9,10)(12,13,14)/rA:23nCOCCCCCCOCBrCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26BrNO2 |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08961 |
Area: | 514.487 |
Solvation: | -3.77258 |
Coulombic: | -24.8304 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.77 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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