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Chemical ID: 6170787

Chemical ID:

6170787

Name [?]:

N-(4-bromo-2,6-dimethyl-phenyl)-2-(3-methylphenoxy)-acetamide

SMILES [?]:

Cc1cccc(c1)OCC(=O)Nc2c(cc(cc2C)Br)C

InChi [?]:

InChI=1/C17H18BrNO2/c1-11-5-4-6-15(7-11)21-10-16(20)19-17-12(2)8-14(18)9-13(17)3/h4-9H,10H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,19,21,4,3,5,7,17,15,9,2,18,14,16,6,10,13,20,12,11,8/E:(2,3)(8,9)(12,13)/rA:21nCCCCCCCOCCONCCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈BrNO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.80751
Area:	509.158
Solvation:	-3.92144
Coulombic:	-28.6137

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	348.234
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.36
LogP (Chemaxon):	3.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value