Chemical ID: 5107921

COc1cc(cc(c1OC)OC)CCNCCCl
Chemical ID:
5107921
Name [?]:
N-(2-chloroethyl)-2-(3,4,5-trimethoxyphenyl)-ethanamine
SMILES [?]:
COc1cc(cc(c1OC)OC)CCNCCCl
InChi [?]:
InChI=1/C13H20ClNO3/c1-16-11-8-10(4-6-15-7-5-14)9-12(17-2)13(11)18-3/h8-9,15H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,13,17,14,16,4,6,5,3,7,8,18,15,2,11,9/E:(1,2)(8,9)(11,12)(16,17)/rA:18nCOCCCCCCOCOCCCNCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20ClNO3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:6.54312
Area:493.77
Solvation:-5.80113
Coulombic:-31.1768
Bond Count [?]
All:18
Single:15
Double:3
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:273.756
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.8
LogP (Chemaxon):1.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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