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Chemical ID: 7106910
Chemical ID:
7106910
Name [?]:
N-[(3-chloro-4,5-diethoxy-phenyl)methyl]cyclooctanamine
SMILES [?]:
CCOc1cc(cc(c1OCC)Cl)CNC2CCCCCCC2
InChi [?]:
InChI=1/C19H30ClNO2/c1-3-22-18-13-15(12-17(20)19(18)23-4-2)14-21-16-10-8-6-5-7-9-11-16/h12-13,16,21H,3-11,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,20,19,21,18,22,17,23,7,5,14,6,16,8,4,9,13,15,3,10/E:(6,7)(8,9)(10,11)/rA:23nCCOCCCCCCOCCClCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;s14;s15;s16;s17;s18;s19;s20;s21;s16s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H30ClNO2 |
All Atoms: | 53 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6446 |
Area: | 569.609 |
Solvation: | -3.59558 |
Coulombic: | -26.1949 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.9 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.53 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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