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Chemical ID: 7103289
Chemical ID:
7103289
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-1-(2-benzyloxyphenyl)-methanamine
SMILES [?]:
c1ccc(cc1)COc2ccccc2CNCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H21NO3/c1-2-6-17(7-3-1)15-24-20-9-5-4-8-19(20)14-23-13-18-10-11-21-22(12-18)26-16-25-21/h1-12,23H,13-16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,19,20,23,17,15,7,25,4,18,14,9,21,22,16,8,26,24/E:(2,3)(6,7)/rA:26nCCCCCCCOCCCCCCCNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3 |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2709 |
Area: | 584.059 |
Solvation: | -4.33053 |
Coulombic: | -36.0585 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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