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Chemical ID: 4272072
Chemical ID:
4272072
Name [?]:
1-[2-(1-adamantyl)ethoxy]-3-tert-butylamino-propan-2-ol
SMILES [?]:
CC(C)(C)NCC(COCCC12CC3CC(C1)CC(C3)C2)O
InChi [?]:
InChI=1/C19H35NO2/c1-18(2,3)20-12-17(21)13-22-5-4-19-9-14-6-15(10-19)8-16(7-14)11-19/h14-17,20-21H,4-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,11,10,15,18,20,17,13,21,6,8,16,14,19,7,2,12,5,22,9/E:(1,2,3)(6,7,8)(9,10,11)(14,15,16)/rA:22cCCCCNCCCOCCCCCCCCCCCCO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H35NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02423 |
Area: | 531.768 |
Solvation: | -4.26997 |
Coulombic: | -33.9802 |
Bond Count [?]
All: | 24 |
Single: | 24 |
Double: | 0 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.487 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.94 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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