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Chemical ID: 7108177
Chemical ID:
7108177
Name [?]:
N-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-adamantan-1-amine
SMILES [?]:
CCOc1ccc(cc1)CNC23CC4CC(C2)(CC(C4)(C3)C)C
InChi [?]:
InChI=1/C21H31NO/c1-4-23-18-7-5-16(6-8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h5-8,17,22H,4,9-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,6,8,5,9,20,15,13,10,18,21,17,7,14,4,19,16,12,11,3/E:(2,3)(5,6)(7,8)(9,10)(14,15)(19,20)/rA:23cCCOCCCCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H31NO |
All Atoms: | 54 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6839 |
Area: | 517.751 |
Solvation: | -2.2599 |
Coulombic: | -18.637 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.96 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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