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Chemical ID: 7100930
Chemical ID:
7100930
Name [?]:
N-[(4-allyloxyphenyl)methyl]-1-phenyl-ethanamine
SMILES [?]:
CC(c1ccccc1)NCc2ccc(cc2)OCC=C
InChi [?]:
InChI=1/C18H21NO/c1-3-13-20-18-11-9-16(10-12-18)14-19-15(2)17-7-5-4-6-8-17/h3-12,15,19H,1,13-14H2,2H3
InChi Info:
AuxInfo=1/0/N:20,1,19,6,5,7,4,8,12,16,13,15,18,10,2,11,3,14,9,17/E:(5,6)(7,8)(9,10)(11,12)/rA:20cCCCCCCCCNCCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.99579 |
Area: | 508.965 |
Solvation: | -2.72832 |
Coulombic: | -20.7396 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 267.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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