Chemical ID: 7102747

CCOCCCNCc1cc(c(c(c1)Br)OCC)OC
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue