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Chemical ID: 4113765

Chemical ID:

4113765

Name [?]:

N-benzyl-4-(2,4-dimethylphenoxy)-butanamide

SMILES [?]:

Cc1ccc(c(c1)C)OCCCC(=O)NCc2ccccc2

InChi [?]:

InChI=1/C19H23NO2/c1-15-10-11-18(16(2)13-15)22-12-6-9-19(21)20-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,8,20,19,21,11,18,22,12,3,4,10,7,16,2,6,17,5,13,15,14,9/E:(4,5)(7,8)/rA:22nCCCCCCCCOCCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃NO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2345
Area:	550.96
Solvation:	-3.53948
Coulombic:	-29.7577

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	297.391
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.0
LogP (Chemaxon):	3.86

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