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Chemical ID: 5012244
Chemical ID:
5012244
Name [?]:
2-(benzylaminomethyl)-4,6-dimethyl-phenol
SMILES [?]:
Cc1cc(c(c(c1)CNCc2ccccc2)O)C
InChi [?]:
InChI=1/C16H19NO/c1-12-8-13(2)16(18)15(9-12)11-17-10-14-6-4-3-5-7-14/h3-9,17-18H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,14,13,15,12,16,3,7,10,8,2,4,11,6,5,9,17/E:(4,5)(6,7)/rA:18nCCCCCCCCNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24347 |
Area: | 454.764 |
Solvation: | -2.12563 |
Coulombic: | -27.4634 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 241.328 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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