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Chemical ID: 4460730
Chemical ID:
4460730
Name [?]:
N-[(5-bromo-2-ethoxy-phenyl)methyl]-4-methyl-aniline
SMILES [?]:
CCOc1ccc(cc1CNc2ccc(cc2)C)Br
InChi [?]:
InChI=1/C16H18BrNO/c1-3-19-16-9-6-14(17)10-13(16)11-18-15-7-4-12(2)5-8-15/h4-10,18H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,14,16,6,13,17,5,8,10,15,9,7,12,4,19,11,3/E:(4,5)(7,8)/rA:19nCCOCCCCCCCNCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72911 |
Area: | 489.649 |
Solvation: | -2.51213 |
Coulombic: | -20.835 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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