Chemical ID: 5145725

CN(C)CCNCc1ccc2c(c1)OCO2
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

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