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Chemical ID: 7100920
Chemical ID:
7100920
Name [?]:
N-[(4-allyloxyphenyl)methyl]-3,5-dimethyl-adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc(cc4)OCC=C)C
InChi [?]:
InChI=1/C22H31NO/c1-4-9-24-19-7-5-17(6-8-19)13-23-22-12-18-10-20(2,15-22)14-21(3,11-18)16-22/h4-8,18,23H,1,9-16H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,1,24,22,15,19,16,18,21,3,5,10,13,7,11,8,14,4,17,2,6,9,12,20/E:(2,3)(5,6)(7,8)(10,11)(15,16)(20,21)/rA:24cCCCCCCCCCCCNCCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31NO |
All Atoms: | 55 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2324 |
Area: | 539.953 |
Solvation: | -2.26646 |
Coulombic: | -20.3841 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.15 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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