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Chemical ID: 5058296
Chemical ID:
5058296
Name [?]:
1-(4-bromophenyl)-2-diisopentylamino-ethanol
SMILES [?]:
CC(C)CCN(CCC(C)C)CC(c1ccc(cc1)Br)O
InChi [?]:
InChI=1/C18H30BrNO/c1-14(2)9-11-20(12-10-15(3)4)13-18(21)16-5-7-17(19)8-6-16/h5-8,14-15,18,21H,9-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,10,11,15,19,16,18,4,8,5,7,12,2,9,14,17,13,20,6,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:21cCCCCCNCCCCCCCCCCCCCBrO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s9;s6;s12;s13;s14;d15;s16;d17;d14s18;s17;s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H30BrNO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7345 |
Area: | 568.153 |
Solvation: | -2.46928 |
Coulombic: | -25.2779 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 356.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.68 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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