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Chemical ID: 5571195
Chemical ID:
5571195
Name [?]:
1-(3-bromophenoxy)-3-[(4-bromophenyl)methyl-methyl-amino]-propan-2-ol
SMILES [?]:
CN(Cc1ccc(cc1)Br)CC(COc2cccc(c2)Br)O
InChi [?]:
InChI=1/C17H19Br2NO2/c1-20(10-13-5-7-14(18)8-6-13)11-16(21)12-22-17-4-2-3-15(19)9-17/h2-9,16,21H,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,5,9,6,8,20,3,11,13,4,7,19,12,15,10,21,2,22,14/E:(5,6)(7,8)/rA:22cCNCCCCCCCBrCCCOCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s2;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19Br2NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.34504 |
Area: | 553.298 |
Solvation: | -4.48741 |
Coulombic: | -30.857 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.146 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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