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Chemical ID: 7288520
Chemical ID:
7288520
Name [?]:
N-[(5-bromo-2-prop-2-ynoxy-phenyl)methyl]-1-(p-tolyl)methanamine
SMILES [?]:
Cc1ccc(cc1)CNCc2cc(ccc2OCC#C)Br
InChi [?]:
InChI=1/C18H18BrNO/c1-3-10-21-18-9-8-17(19)11-16(18)13-20-12-15-6-4-14(2)5-7-15/h1,4-9,11,20H,10,12-13H2,2H3
InChi Info:
AuxInfo=1/0/N:20,1,19,3,7,4,6,14,15,18,12,8,10,2,5,11,13,16,21,9,17/E:(4,5)(6,7)/rA:21nCCCCCCCCNCCCCCCCOCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;t19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrNO |
All Atoms: | 39 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1102 |
Area: | 537.661 |
Solvation: | -3.3313 |
Coulombic: | -20.2002 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 344.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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