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Chemical ID: 7101646

Chemical ID:

7101646

Name [?]:

2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide

SMILES [?]:

CCOc1cc(cc(c1OCC(=O)N)Br)CNC

InChi [?]:

InChI=1/C12H17BrN2O3/c1-3-17-10-5-8(6-15-2)4-9(13)12(10)18-7-11(14)16/h4-5,15H,3,6-7H2,1-2H3,(H2,14,16)

InChi Info:

AuxInfo=1/1/N:1,18,2,7,5,16,11,6,8,4,12,9,15,14,17,13,3,10/rA:18nCCOCCCCCCOCCONBrCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s8;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇BrN₂O₃
All Atoms:	35
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.37877
Area:	475.924
Solvation:	-5.51934
Coulombic:	-48.2864

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.179
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.97
LogP (Chemaxon):	0.88

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value