ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7373375

Chemical ID:

7373375

Name [?]:

1-(1,5-dimethylhexylamino)-3-(4-ethoxyphenoxy)-propan-2-ol

SMILES [?]:

CCOc1ccc(cc1)OCC(CNC(C)CCCC(C)C)O

InChi [?]:

InChI=1/C19H33NO3/c1-5-22-18-9-11-19(12-10-18)23-14-17(21)13-20-16(4)8-6-7-15(2)3/h9-12,15-17,20-21H,5-8,13-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,21,22,16,2,18,19,17,5,9,6,8,13,11,20,15,12,4,7,14,23,3,10/E:(2,3)(9,10)(11,12)/rA:23cCCOCCCCCCOCCCNCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19;s20;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₃₃NO₃
All Atoms:	56
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	9.71669
Area:	607.974
Solvation:	-5.48265
Coulombic:	-41.0944

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	323.47
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.67
LogP (Chemaxon):	3.87

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