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Chemical ID: 5568495
Chemical ID:
5568495
Name [?]:
1-(3-bromophenoxy)-3-(1,1,3,3-tetramethylbutylamino)propan-2-ol
SMILES [?]:
CC(C)(C)CC(C)(C)NCC(COc1cccc(c1)Br)O
InChi [?]:
InChI=1/C17H28BrNO2/c1-16(2,3)12-17(4,5)19-10-14(20)11-21-15-8-6-7-13(18)9-15/h6-9,14,19-20H,10-12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,16,17,15,19,10,12,5,18,11,14,2,6,20,9,21,13/E:(1,2,3)(4,5)/rA:21cCCCCCCCCNCCCOCCCCCCBrO/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H28BrNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.2199 |
Area: | 527.565 |
Solvation: | -3.96922 |
Coulombic: | -34.0309 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 358.314 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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