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Chemical ID: 7104434
Chemical ID:
7104434
Name [?]:
1-(1-adamantyl)-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NCc4ccc(cc4OC)OC
InChi [?]:
InChI=1/C21H31NO2/c1-14(21-10-15-6-16(11-21)8-17(7-15)12-21)22-13-18-4-5-19(23-2)9-20(18)24-3/h4-5,9,14-17,22H,6-8,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,16,17,6,9,11,19,8,4,12,14,2,7,5,10,15,18,20,3,13,23,21/E:(6,7,8)(10,11,12)(15,16,17)/rA:24cCCCCCCCCCCCCNCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H31NO2 |
All Atoms: | 55 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.37108 |
Area: | 520.213 |
Solvation: | -3.63424 |
Coulombic: | -24.5685 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 329.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.51 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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