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Chemical ID: 5145725
Chemical ID:
5145725
Name [?]:
N'-(benzo[1,3]dioxol-5-ylmethyl)-N,N-dimethyl-ethane-1,2-diamine
SMILES [?]:
CN(C)CCNCc1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C12H18N2O2/c1-14(2)6-5-13-8-10-3-4-11-12(7-10)16-9-15-11/h3-4,7,13H,5-6,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,9,10,5,4,13,7,15,8,11,12,6,2,16,14/E:(1,2)/rA:16nCNCCCNCCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.55919 |
Area: | 425.438 |
Solvation: | -3.07676 |
Coulombic: | -30.4149 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 222.284 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.14 |
LogP (Chemaxon): | 1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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