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Chemical ID: 7104659
Chemical ID:
7104659
Name [?]:
3,5-dimethyl-N-[(4-methylsulfanylphenyl)methyl]adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc(cc4)SC)C
InChi [?]:
InChI=1/C20H29NS/c1-18-8-16-9-19(2,12-18)14-20(10-16,13-18)21-11-15-4-6-17(22-3)7-5-15/h4-7,16,21H,8-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,15,19,16,18,3,5,10,13,7,11,8,14,4,17,2,6,9,12,20/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/rA:22cCCCCCCCCCCCNCCCCCCCSCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29NS |
All Atoms: | 51 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.5007 |
Area: | 508.924 |
Solvation: | -1.22239 |
Coulombic: | -12.4436 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.37 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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