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Chemical ID: 7102465
Chemical ID:
7102465
Name [?]:
N-[(3-chloro-4,5-dimethoxy-phenyl)methyl]adamantan-1-amine
SMILES [?]:
COc1cc(cc(c1OC)Cl)CNC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C19H26ClNO2/c1-22-17-7-15(6-16(20)18(17)23-2)11-21-19-8-12-3-13(9-19)5-14(4-12)10-19/h6-7,12-14,21H,3-5,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,20,22,6,4,19,15,23,12,18,16,21,5,7,3,8,14,11,13,2,9/E:(3,4,5)(8,9,10)(12,13,14)/rA:23nCOCCCCCCOCClCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26ClNO2 |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16717 |
Area: | 517.612 |
Solvation: | -3.77313 |
Coulombic: | -25.1869 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.868 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.6 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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