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Chemical ID: 4181105
Chemical ID:
4181105
Name [?]:
4-bromo-3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]aniline
SMILES [?]:
Cc1cc(ccc1Br)NCc2cc(c(cc2OC)OC)OC
InChi [?]:
InChI=1/C17H20BrNO3/c1-11-7-13(5-6-14(11)18)19-10-12-8-16(21-3)17(22-4)9-15(12)20-2/h5-9,19H,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,22,20,5,6,3,12,15,10,2,11,4,7,16,13,14,8,9,17,21,19/rA:22nCCCCCCCBrNCCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;s19;s13;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.31895 |
Area: | 528.315 |
Solvation: | -5.88892 |
Coulombic: | -32.922 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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