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Chemical ID: 4182282
Chemical ID:
4182282
Name [?]:
N-[(5-bromo-2-methoxy-phenyl)methyl]-3,5-dimethyl-aniline
SMILES [?]:
Cc1cc(cc(c1)NCc2cc(ccc2OC)Br)C
InChi [?]:
InChI=1/C16H18BrNO/c1-11-6-12(2)8-15(7-11)18-10-13-9-14(17)4-5-16(13)19-3/h4-9,18H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,17,13,14,3,7,5,11,9,2,4,10,12,6,15,18,8,16/E:(1,2)(7,8)(11,12)/rA:19nCCCCCCCNCCCCCCCOCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41679 |
Area: | 481.82 |
Solvation: | -2.6287 |
Coulombic: | -20.3885 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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