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Chemical ID: 6430258
Chemical ID:
6430258
Name [?]:
4-chloro-2-[1-(2,6-dimethylphenyl)aminoethyl]phenol
SMILES [?]:
Cc1cccc(c1NC(C)c2cc(ccc2O)Cl)C
InChi [?]:
InChI=1/C16H18ClNO/c1-10-5-4-6-11(2)16(10)18-12(3)14-9-13(17)7-8-15(14)19/h4-9,12,18-19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,10,4,3,5,14,15,12,2,6,9,13,11,16,7,18,8,17/E:(1,2)(5,6)(10,11)/rA:19cCCCCCCCNCCCCCCCCOClC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;s11;d12;s13;d14;d11s15;s16;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18ClNO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.67412 |
Area: | 460.401 |
Solvation: | -1.83591 |
Coulombic: | -30.0127 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.773 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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