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Chemical ID: 7102593
Chemical ID:
7102593
Name [?]:
N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]butan-1-amine
SMILES [?]:
CCCCNCc1cc(c(c(c1)Br)OC)OC
InChi [?]:
InChI=1/C13H20BrNO2/c1-4-5-6-15-9-10-7-11(14)13(17-3)12(8-10)16-2/h7-8,15H,4-6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,15,2,3,4,12,8,6,7,11,9,10,13,5,16,14/rA:17nCCCCNCCCCCCCBrOCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s10;s14;s9;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO2 |
All Atoms: | 37 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.93337 |
Area: | 467.923 |
Solvation: | -3.76471 |
Coulombic: | -24.6331 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 302.207 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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