ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6990145

Chemical ID:

6990145

Name [?]:

2-(2,6-dimethylphenoxy)-N-(1-phenylethyl)acetamide

SMILES [?]:

Cc1cccc(c1OCC(=O)NC(C)c2ccccc2)C

InChi [?]:

InChI=1/C18H21NO2/c1-13-8-7-9-14(2)18(13)21-12-17(20)19-15(3)16-10-5-4-6-11-16/h4-11,15H,12H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,21,14,18,17,19,4,3,5,16,20,9,2,6,13,15,10,7,12,11,8/E:(1,2)(5,6)(8,9)(10,11)(13,14)/rA:21cCCCCCCCOCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;s13;s15;d16;s17;d18;d15s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₂
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.09301
Area:	506.821
Solvation:	-3.57752
Coulombic:	-31.2593

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	283.365
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.8
LogP (Chemaxon):	3.84

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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