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Chemical ID: 6332582
Chemical ID:
6332582
Name [?]:
2-(4-bromophenyl)-1-tert-butylamino-propan-2-ol
SMILES [?]:
CC(C)(C)NCC(C)(c1ccc(cc1)Br)O
InChi [?]:
InChI=1/C13H20BrNO/c1-12(2,3)15-9-13(4,16)10-5-7-11(14)8-6-10/h5-8,15-16H,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,8,10,14,11,13,6,9,12,2,7,15,5,16/E:(1,2,3)(5,6)(7,8)/rA:16cCCCCNCCCCCCCCCBrO/rB:s1;s2;s2;s2;s5;s6;s7;s7;s9;d10;s11;d12;d9s13;s12;s7;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.65907 |
Area: | 430.852 |
Solvation: | -2.11222 |
Coulombic: | -27.4532 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.208 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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