Chemical ID: 5394250

CCOc1ccc(cc1OC)CNc2cccc(c2)Cl
Chemical ID:
5394250
Name [?]:
3-chloro-N-[(4-ethoxy-3-methoxy-phenyl)methyl]aniline
SMILES [?]:
CCOc1ccc(cc1OC)CNc2cccc(c2)Cl
InChi [?]:
InChI=1/C16H18ClNO2/c1-3-20-15-8-7-12(9-16(15)19-2)11-18-14-6-4-5-13(17)10-14/h4-10,18H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,16,17,15,6,5,8,19,12,7,18,14,4,9,20,13,10,3/rA:20nCCOCCCCCCOCCNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18ClNO2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.22935
Area:510.096
Solvation:-4.52305
Coulombic:-27.8143
Bond Count [?]
All:21
Single:15
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:291.772
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.98
LogP (Chemaxon):3.75

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Descriptor Annotations

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