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Chemical ID: 7103305
Chemical ID:
7103305
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-1-[2-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-methanamine
SMILES [?]:
COc1cccc(c1OCc2ccc(cc2)Cl)CNCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H22ClNO4/c1-26-21-4-2-3-18(23(21)27-14-16-5-8-19(24)9-6-16)13-25-12-17-7-10-20-22(11-17)29-15-28-20/h2-11,25H,12-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,12,16,22,13,15,23,26,20,18,10,28,11,21,7,14,24,3,25,8,17,19,2,9,29,27/E:(5,6)(8,9)/rA:29nCOCCCCCCOCCCCCCCClCNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s7;s18;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22ClNO4 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.064 |
Area: | 643.479 |
Solvation: | -6.02293 |
Coulombic: | -42.9417 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.878 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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