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Chemical ID: 7107464
Chemical ID:
7107464
Name [?]:
N-[(3-bromophenyl)methyl]-3,5-dimethyl-adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4cccc(c4)Br)C
InChi [?]:
InChI=1/C19H26BrN/c1-17-7-15-8-18(2,11-17)13-19(9-15,12-17)21-10-14-4-3-5-16(20)6-14/h3-6,15,21H,7-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,16,15,17,19,3,5,10,13,7,11,8,14,4,18,2,6,9,20,12/E:(1,2)(7,8)(12,13)(17,18)/rA:21cCCCCCCCCCCCNCCCCCCCBrC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26BrN |
All Atoms: | 47 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1433 |
Area: | 481.844 |
Solvation: | -0.902832 |
Coulombic: | -12.01 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 348.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.42 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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