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Chemical ID: 7106804
Chemical ID:
7106804
Name [?]:
N'-[(3-chloro-4,5-dimethoxy-phenyl)methyl]-N-methyl-propane-1,3-diamine
SMILES [?]:
CNCCCNCc1cc(c(c(c1)Cl)OC)OC
InChi [?]:
InChI=1/C13H21ClN2O2/c1-15-5-4-6-16-9-10-7-11(14)13(18-3)12(8-10)17-2/h7-8,15-16H,4-6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,16,4,3,5,13,9,7,8,12,10,11,14,2,6,17,15/rA:18nCNCCCNCCCCCCCClOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s10;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21ClN2O2 |
All Atoms: | 39 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94886 |
Area: | 494.114 |
Solvation: | -4.40399 |
Coulombic: | -32.7048 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 272.771 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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