Chemical ID: 6678312

COc1cc(cc(c1OC)OCc2ccccc2)CCN
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue