Chemical ID: 4181105

Cc1cc(ccc1Br)NCc2cc(c(cc2OC)OC)OC
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue