Chemical ID: 7102460

CCOc1cc(cc(c1OCC)Cl)CNC23CC4CC(C2)CC(C4)C3
Chemical ID:
7102460
Name [?]:
N-[(3-chloro-4,5-diethoxy-phenyl)methyl]adamantan-1-amine
SMILES [?]:
CCOc1cc(cc(c1OCC)Cl)CNC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C21H30ClNO2/c1-3-24-19-9-17(8-18(22)20(19)25-4-2)13-23-21-10-14-5-15(11-21)7-16(6-14)12-21/h8-9,14-16,23H,3-7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,19,22,24,7,5,21,17,25,14,20,18,23,6,8,4,9,16,13,15,3,10/E:(5,6,7)(10,11,12)(14,15,16)/rA:25nCCOCCCCCCOCCClCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;s14;s15;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30ClNO2
All Atoms:55
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.675
Area:570.915
Solvation:-3.59788
Coulombic:-25.6961
Bond Count [?]
All:28
Single:25
Double:3
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:363.921
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.44
LogP (Chemaxon):3.99

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue