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Chemical ID: 7103333
Chemical ID:
7103333
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-methanamine
SMILES [?]:
c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)CNCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H19Cl2NO3/c23-18-6-5-17(20(24)10-18)13-26-19-3-1-2-15(8-19)11-25-12-16-4-7-21-22(9-16)28-14-27-21/h1-10,25H,11-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,21,10,11,22,4,25,13,17,19,8,27,3,20,9,12,5,14,23,24,16,15,18,7,28,26/rA:28nCCCCCCOCCCCCCCClClCNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s3;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19Cl2NO3 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2812 |
Area: | 658.493 |
Solvation: | -4.18112 |
Coulombic: | -36.1006 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.297 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.87 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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