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Chemical ID: 7101030
Chemical ID:
7101030
Name [?]:
N-[(3,5-dibromo-2-methoxy-phenyl)methyl]-1-phenyl-ethanamine
SMILES [?]:
CC(c1ccccc1)NCc2cc(cc(c2OC)Br)Br
InChi [?]:
InChI=1/C16H17Br2NO/c1-11(12-6-4-3-5-7-12)19-10-13-8-14(17)9-15(18)16(13)20-2/h3-9,11,19H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,6,5,7,4,8,12,14,10,2,3,11,13,15,16,20,19,9,17/E:(4,5)(6,7)/rA:20cCCCCCCCCNCCCCCCCOCBrBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s15;s13;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17Br2NO |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.231 |
Area: | 496.89 |
Solvation: | -2.1913 |
Coulombic: | -19.0877 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.12 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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