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Chemical ID: 4180975
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
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Experimental Annotations
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Descriptor Annotations
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