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Chemical ID: 6678312
Chemical ID:
6678312
Name [?]:
2-(3-benzyloxy-4,5-dimethoxy-phenyl)ethanamine
SMILES [?]:
COc1cc(cc(c1OC)OCc2ccccc2)CCN
InChi [?]:
InChI=1/C17H21NO3/c1-19-15-10-14(8-9-18)11-16(17(15)20-2)21-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,15,17,14,18,19,20,4,6,12,13,5,3,7,8,21,2,9,11/E:(4,5)(6,7)/rA:21nCOCCCCCCOCOCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;d14;s15;d16;d13s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9606 |
Area: | 512.667 |
Solvation: | -5.85608 |
Coulombic: | -35.9738 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 287.354 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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