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Chemical ID: 7102577
Chemical ID:
7102577
Name [?]:
N-[(5-bromo-2-ethoxy-phenyl)methyl]butan-1-amine
SMILES [?]:
CCCCNCc1cc(ccc1OCC)Br
InChi [?]:
InChI=1/C13H20BrNO/c1-3-5-8-15-10-11-9-12(14)6-7-13(11)16-4-2/h6-7,9,15H,3-5,8,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,3,10,11,4,8,6,7,9,12,16,5,13/rA:16nCCCCNCCCCCCCOCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO |
All Atoms: | 36 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10199 |
Area: | 460.215 |
Solvation: | -2.40339 |
Coulombic: | -17.4272 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.208 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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