Chemical ID: 7102404

CCOc1ccc(cc1OCC)CNC(C)C23CC4CC(C2)CC(C4)C3
Chemical ID:
7102404
Name [?]:
1-(1-adamantyl)-N-[(3,4-diethoxyphenyl)methyl]ethanamine
SMILES [?]:
CCOc1ccc(cc1OCC)CNC(C)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C23H35NO2/c1-4-25-21-7-6-17(11-22(21)26-5-2)15-24-16(3)23-12-18-8-19(13-23)10-20(9-18)14-23/h6-7,11,16,18-20,24H,4-5,8-10,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,16,2,11,6,5,20,23,25,8,22,18,26,13,15,7,21,19,24,4,9,17,14,3,10/E:(8,9,10)(12,13,14)(18,19,20)/rA:26cCCOCCCCCCOCCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;s15;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H35NO2
All Atoms:61
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.4117
Area:585.393
Solvation:-4.22311
Coulombic:-25.2082
Bond Count [?]
All:29
Single:26
Double:3
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:357.53
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.09
LogP (Chemaxon):4.55

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