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Chemical ID: 7102747
Chemical ID:
7102747
Name [?]:
N-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methyl]-3-ethoxy-propan-1-amine
SMILES [?]:
CCOCCCNCc1cc(c(c(c1)Br)OCC)OC
InChi [?]:
InChI=1/C15H24BrNO3/c1-4-19-8-6-7-17-11-12-9-13(16)15(20-5-2)14(10-12)18-3/h9-10,17H,4-8,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,20,2,17,5,6,4,14,10,8,9,13,11,12,15,7,19,3,16/rA:20nCCOCCCNCCCCCCCBrOCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s12;s16;s17;s11;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24BrNO3 |
All Atoms: | 44 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19329 |
Area: | 544.943 |
Solvation: | -5.43029 |
Coulombic: | -31.6121 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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