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Chemical ID: 7102753
Chemical ID:
7102753
Name [?]:
N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]-3-ethoxy-propan-1-amine
SMILES [?]:
CCOCCCNCc1cc(c(c(c1)Br)OC)OC
InChi [?]:
InChI=1/C14H22BrNO3/c1-4-19-7-5-6-16-10-11-8-12(15)14(18-3)13(9-11)17-2/h8-9,16H,4-7,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,17,2,5,6,4,14,10,8,9,13,11,12,15,7,18,16,3/rA:19nCCOCCCNCCCCCCCBrOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s12;s16;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22BrNO3 |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.43629 |
Area: | 517.385 |
Solvation: | -5.49834 |
Coulombic: | -31.3661 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 332.233 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.48 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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