ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4155007

Chemical ID:

4155007

Name [?]:

N-allyl-2-(2,3,6-trimethylphenoxy)-acetamide

SMILES [?]:

Cc1ccc(c(c1C)OCC(=O)NCC=C)C

InChi [?]:

InChI=1/C14H19NO2/c1-5-8-15-13(16)9-17-14-11(3)7-6-10(2)12(14)4/h5-7H,1,8-9H2,2-4H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:16,1,17,8,15,3,4,14,10,2,5,7,11,6,13,12,9/rA:17nCCCCCCCCOCCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;s14;d15;s5;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.86032
Area:	447.789
Solvation:	-3.3344
Coulombic:	-30.7002

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	233.306
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.61
LogP (Chemaxon):	2.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value