Chemical ID: 4180975

Cc1cc(ccc1NCc2ccc(c(c2OC)C)OC)[N+](=O)[O-]
Chemical ID:
4180975
Name [?]:
N-[(2,4-dimethoxy-3-methyl-phenyl)methyl]-2-methyl-4-nitro-aniline
SMILES [?]:
Cc1cc(ccc1NCc2ccc(c(c2OC)C)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H20N2O4/c1-11-9-14(19(20)21)6-7-15(11)18-10-13-5-8-16(22-3)12(2)17(13)23-4/h5-9,18H,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,20,17,11,5,6,12,3,9,2,14,10,4,7,13,15,8,21,22,23,19,16/E:(20,21)/CRV:19.5/rA:23nCCCCCCCNCCCCCCCOCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s14;s13;s19;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N2O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:4.12583
Area:518.293
Solvation:-8.83148
Coulombic:-38.3897
Bond Count [?]
All:24
Single:17
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:316.352
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.43
LogP (Chemaxon):3.78

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