Chemical ID: 7102553

CC(C)(CO)NCc1cc(c(c(c1)Br)OC)OC
Chemical ID:
7102553
Name [?]:
2-[(3-bromo-4,5-dimethoxy-phenyl)methylamino]-2-methyl-propan-1-ol
SMILES [?]:
CC(C)(CO)NCc1cc(c(c(c1)Br)OC)OC
InChi [?]:
InChI=1/C13H20BrNO3/c1-13(2,8-16)15-7-9-5-10(14)12(18-4)11(6-9)17-3/h5-6,15-16H,7-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,18,16,13,9,7,4,8,12,10,11,2,14,6,5,17,15/E:(1,2)/rA:18nCCCCONCCCCCCCBrOCOC/rB:s1;s2;s2;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s10;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20BrNO3
All Atoms:38
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:6.81607
Area:464.835
Solvation:-4.8048
Coulombic:-40.7518
Bond Count [?]
All:18
Single:15
Double:3
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:318.207
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.06
LogP (Chemaxon):1.91

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Descriptor Annotations

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