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Chemical ID: 7248734
Chemical ID:
7248734
Name [?]:
1-(3-bromophenoxy)-3-[(4-ethoxyphenyl)methyl-methyl-amino]-propan-2-ol
SMILES [?]:
CCOc1ccc(cc1)CN(C)CC(COc2cccc(c2)Br)O
InChi [?]:
InChI=1/C19H24BrNO3/c1-3-23-18-9-7-15(8-10-18)12-21(2)13-17(22)14-24-19-6-4-5-16(20)11-19/h4-11,17,22H,3,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,19,20,18,6,8,5,9,22,10,13,15,7,21,14,4,17,23,11,24,3,16/E:(7,8)(9,10)/rA:24cCCOCCCCCCCNCCCCOCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24BrNO3 |
All Atoms: | 48 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.6223 |
Area: | 593.136 |
Solvation: | -6.20609 |
Coulombic: | -37.0396 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.303 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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