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Chemical ID: 4181110
Chemical ID:
4181110
Name [?]:
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-3-methyl-aniline
SMILES [?]:
Cc1cc(ccc1Br)NCc2cccc(c2OC)OC
InChi [?]:
InChI=1/C16H18BrNO2/c1-11-9-13(7-8-14(11)17)18-10-12-5-4-6-15(19-2)16(12)20-3/h4-9,18H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,13,12,14,5,6,3,10,2,11,4,7,15,16,8,9,19,17/rA:20nCCCCCCCBrNCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s15;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.1489 |
Area: | 482.988 |
Solvation: | -3.92579 |
Coulombic: | -28.0401 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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